1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one

• ChemBase编号: 396549
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)COC)CC2)NC(c1ncc[nH]1)C
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)nc(nc2NC(c1ncc[nH]1)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-15-22-14-6-10-24(16(25)11-26-3)9-5-13(14)18(23-15)21-12(2)17-19-7-8-20-17/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,20)(H,21,22,23)
• InChIKey: ZRAYPQQGJYVIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethanone
• 别名: 2-ethyl-N-[1-(1H-imidazol-2-yl)ethyl]-7-(methoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.540813
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14748713
• LogD (pH = 7.4): 1.0180266
• Log P: 1.0447428
• 摩尔折射率: 100.6233 cm^3
• 极化性: 37.460052 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6