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

• ChemBase编号: 817936
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1c(c(OC)ccc1)OC)CC2)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H23N3O3/c1-12-19-15-8-10-21(9-7-14(15)18(22)20-12)11-13-5-4-6-16(23-2)17(13)24-3/h4-6H,7-11H2,1-3H3,(H,19,20,22)
• InChIKey: NXKQDKKPMXLTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-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: 9.279192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9620596
• LogD (pH = 7.4): -0.19520302
• Log P: 0.49821818
• 摩尔折射率: 93.4692 cm^3
• 极化性: 35.544243 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4