N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 656576
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCn1cncc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)c(ncn2)NCCn1ccnc1
• InChI: InChI=1S/C18H25N7O/c26-18(24-7-1-2-8-24)25-9-3-15-16(4-10-25)21-13-22-17(15)20-6-12-23-11-5-19-14-23/h5,11,13-14H,1-4,6-10,12H2,(H,20,21,22)
• InChIKey: KIFNMPLPLZAHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.966661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5176497
• LogD (pH = 7.4): 0.0020249109
• Log P: 0.07016633
• 摩尔折射率: 101.4819 cm^3
• 极化性: 37.17049 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.57
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4