N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 599363
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N(Cc1nonc1C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H22N6O/c1-13-17(24-26-23-13)12-25(2)19-15-8-10-20-11-9-16(15)21-18(22-19)14-6-4-3-5-7-14/h3-7,20H,8-12H2,1-2H3
• InChIKey: YOYIWWOHWDYQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3297516
• LogD (pH = 7.4): 0.8554012
• Log P: 2.9647698
• Molar Refractivity: 112.6628 cm^3
• Polarizability: 38.103497 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -2.36
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4