1-methyl-3-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 495677
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1Nc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-24-11-7-15(18(24)25)22-16-12-5-9-19-10-6-13(12)21-17(23-16)14-4-2-3-8-20-14/h2-4,8,15,19H,5-7,9-11H2,1H3,(H,21,22,23)
• InChIKey: JKQRVMCMEFHSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-methyl-3-[(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.396458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.361981
• LogD (pH = 7.4): -1.1702359
• Log P: 0.9178813
• 摩尔折射率: 107.1885 cm^3
• 极化性: 36.755497 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3