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

• ChemBase编号: 630906
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1nc(n3c1cccc3)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CCN(CCc2c(=O)[nH]1)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-20-16(17-6-4-5-9-25(13)17)12-24-10-7-14-15(8-11-24)21-19(23(2)3)22-18(14)26/h4-6,9H,7-8,10-12H2,1-3H3,(H,21,22,26)
• InChIKey: WSPVOWVUEQOJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.079389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3223271
• LogD (pH = 7.4): -0.8890807
• Log P: -0.34339157
• 摩尔折射率: 103.6081 cm^3
• 极化性: 38.873154 Å^3
• 极化表面积: 65.24 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: 1
• Log P: 0.96
• LOG S: -2.59
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3