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

• ChemBase编号: 850199
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N3O2/c1-21-12-4-2-11(3-5-12)10-15-18-14-7-9-17-8-6-13(14)16(20)19-15/h2-5,17H,6-10H2,1H3,(H,18,19,20)
• InChIKey: MFMJRDJXXOTRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(4-methoxybenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.907231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5479026
• LogD (pH = 7.4): -1.4913265
• Log P: -0.26368317
• 摩尔折射率: 81.8206 cm^3
• 极化性: 31.180088 Å^3
• 极化表面积: 62.72 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: 0.56
• LOG S: -1.76
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3