N-benzyl-7-cyclobutanecarbonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 777035
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1CCC1)CC2)NCc1ccccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2)c2c(n1)CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O/c1-15-23-19-11-13-25(21(26)17-8-5-9-17)12-10-18(19)20(24-15)22-14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,22,23,24)
• InChIKey: SNLRCWAZXJBHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-cyclobutanecarbonyl-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-benzyl-7-cyclobutanecarbonyl-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-benzyl-7-(cyclobutylcarbonyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.598846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8318083
• LogD (pH = 7.4): 3.2177787
• Log P: 3.2258239
• 摩尔折射率: 104.7675 cm^3
• 极化性: 39.19321 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4