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

• ChemBase编号: 332134
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H31N5O/c1-15-21-18-8-12-23(2)11-7-17(18)20(22-15)25-10-3-5-16(14-25)13-24-9-4-6-19(24)26/h16H,3-14H2,1-2H3
• InChIKey: ZPSXCGYLFHRNEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92882276
• LogD (pH = 7.4): 0.90497315
• Log P: 1.6991534
• 摩尔折射率: 105.4551 cm^3
• 极化性: 39.45605 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3