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

• ChemBase编号: 604802
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)N1CCN(CC1)C)CC2)NC1CC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H30N6O/c1-3-17-21-16-7-9-24(19(26)25-12-10-23(2)11-13-25)8-6-15(16)18(22-17)20-14-4-5-14/h14H,3-13H2,1-2H3,(H,20,21,22)
• InChIKey: WFAQCQDYZITGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.537647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2392654
• LogD (pH = 7.4): 1.3530052
• Log P: 1.477324
• 摩尔折射率: 104.513 cm^3
• 极化性: 38.909664 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3