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

• ChemBase编号: 522762
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(c2nc3CCNCCc3c(=O)[nH]2)C)ccc1OC
• InChI: InChI=1S/C19H26N4O3/c1-23(11-8-13-4-5-16(25-2)17(12-13)26-3)19-21-15-7-10-20-9-6-14(15)18(24)22-19/h4-5,12,20H,6-11H2,1-3H3,(H,21,22,24)
• InChIKey: PZAONJCDKRIYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[[2-(3,4-dimethoxyphenyl)ethyl](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: 8.80209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3118877
• LogD (pH = 7.4): -1.1738164
• Log P: 2.3065682E-4
• 摩尔折射率: 101.7976 cm^3
• 极化性: 38.452095 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.79
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6