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

• ChemBase编号: 548215
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H25N5O/c1-19-9-3-4-11(19)10-20(2)15-17-13-6-8-16-7-5-12(13)14(21)18-15/h11,16H,3-10H2,1-2H3,(H,17,18,21)
• InChIKey: FUBRJXGXUIWQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.595421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.816787
• LogD (pH = 7.4): -4.01237
• Log P: -1.166894
• 摩尔折射率: 84.7339 cm^3
• 极化性: 32.05623 Å^3
• 极化表面积: 59.97 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: 2
• Log P: 0.28
• LOG S: -2.87
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3