2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 711072
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1n(ccn1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccnc1CN1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-22-10-7-17-14(22)11-21-8-5-12-13(6-9-21)18-16(20(2)3)19-15(12)23/h7,10H,4-6,8-9,11H2,1-3H3,(H,18,19,23)
• InChIKey: ZUKVJWYWAOZCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(1-ethylimidazol-2-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(dimethylamino)-7-[(1-ethyl-1H-imidazol-2-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: 9.026745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9827605
• LogD (pH = 7.4): -0.45350218
• Log P: -0.2741825
• 摩尔折射率: 91.338 cm^3
• 极化性: 33.909107 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.002
• LOG S: -2.82
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4