2-cyclopropyl-7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-propyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 517813
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(nc2c(c1NCCC)CCN(Cc1ncnn1CC)CC2)C1CC1
• Canonical SMILES: CCCNc1nc(nc2c1CCN(CC2)Cc1ncnn1CC)C1CC1
• InChI: InChI=1S/C19H29N7/c1-3-9-20-19-15-7-10-25(12-17-21-13-22-26(17)4-2)11-8-16(15)23-18(24-19)14-5-6-14/h13-14H,3-12H2,1-2H3,(H,20,23,24)
• InChIKey: QCURMXOBLHIUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-propyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-propyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5122514
• LogD (pH = 7.4): 2.1806734
• Log P: 2.4683766
• 摩尔折射率: 117.321 cm^3
• 极化性: 38.890358 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.05
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7