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

• ChemBase编号: 353573
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(N(Cc3ccccc3)C)ncnc1CCN(C(=O)C1CCC1)CC2
• Canonical SMILES: O=C(C1CCC1)N1CCc2c(CC1)c(ncn2)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-24(14-16-6-3-2-4-7-16)20-18-10-12-25(21(26)17-8-5-9-17)13-11-19(18)22-15-23-20/h2-4,6-7,15,17H,5,8-14H2,1H3
• InChIKey: RJZBVPLBDKXDLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1837401
• LogD (pH = 7.4): 3.227156
• Log P: 3.227739
• 摩尔折射率: 104.3779 cm^3
• 极化性: 39.26967 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.3
• LOG S: -4.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4