N4-cyclopentyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 743267
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(nc2c1CCN(C(=O)c1nc(c[nH]1)C)CC2)N)NC1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCCC1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H25N7O/c1-11-10-20-16(21-11)17(26)25-8-6-13-14(7-9-25)23-18(19)24-15(13)22-12-4-2-3-5-12/h10,12H,2-9H2,1H3,(H,20,21)(H3,19,22,23,24)
• InChIKey: JAPKQDYYMBADMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopentyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopentyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopentyl-7-[(4-methyl-1H-imidazol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.24234
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.03735757
• LogD (pH = 7.4): 1.0198376
• Log P: 1.0928167
• 摩尔折射率: 102.2839 cm^3
• 极化性: 36.978096 Å^3
• 极化表面积: 112.82 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: 3
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 3