2-{[2-cyclopropyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 331282
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCc2c(nc(nc2CC1)C1CC1)NCCO
• Canonical SMILES: OCCNc1nc(nc2c1CCN(CC2)C(=O)c1[nH]cc(n1)C)C1CC1
• InChI: InChI=1S/C18H24N6O2/c1-11-10-20-17(21-11)18(26)24-7-4-13-14(5-8-24)22-15(12-2-3-12)23-16(13)19-6-9-25/h10,12,25H,2-9H2,1H3,(H,20,21)(H,19,22,23)
• InChIKey: JNHZKHNXPWOXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-cyclopropyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-cyclopropyl-7-(4-methyl-1H-imidazole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-({2-cyclopropyl-7-[(4-methyl-1H-imidazol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 11.242311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.35832217
• LogD (pH = 7.4): 0.55341166
• Log P: 0.5566181
• 摩尔折射率: 99.5402 cm^3
• 极化性: 36.400116 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.22
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5