9-methoxy-3-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 345390
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1n(c3ncccc3)ccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H29N5O3S/c1-33-21-17-23(31)30-12-11-27(18-19-5-4-9-29(19)22-6-2-3-8-26-22)10-7-20(30)24(21)25(32)28-13-15-34-16-14-28/h2-6,8-9,17H,7,10-16,18H2,1H3
• InChIKey: RDPCDEKDGRLLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5094724
• LogD (pH = 7.4): 0.9400707
• Log P: 1.126096
• Molar Refractivity: 146.9455 cm^3
• Polarizability: 51.238804 Å^3
• Polar Surface Area: 70.91 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: 1.66
• LOG S: -3.08
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 4