9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 398670
• Molecular Formular: C26H31N5O3S
• Molecular Mass: 493.62104
• Monoisotopic Mass: 493.21476088
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc(cs1)c1ccccc1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCN(CC1)C)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H31N5O3S/c1-28-10-13-30(14-11-28)26(33)25-21-8-9-29(12-15-31(21)24(32)16-22(25)34-2)17-23-27-20(18-35-23)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3
• InChIKey: WNZJOFZXIJPFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-10-(4-methylpiperazine-1-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-10-[(4-methyl-1-piperazinyl)carbonyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4192456
• LogD (pH = 7.4): 0.91619
• Log P: 1.1187868
• Molar Refractivity: 139.1486 cm^3
• Polarizability: 53.849655 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -1.89
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4