4-(2-amino-6-methylpyrimidin-4-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 533320
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c(N2CCN(C(=O)Nc3cc4[nH]c(nc4cc3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N8O/c1-3-16-23-14-5-4-13(11-15(14)24-16)22-19(28)27-8-6-26(7-9-27)17-10-12(2)21-18(20)25-17/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,28)(H,23,24)(H2,20,21,25)
• InChIKey: FRRTUJZDXHCMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2-ethyl-3H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2-ethyl-1H-benzimidazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243279
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.73257947
• LogD (pH = 7.4): 1.1076446
• Log P: 1.8250388
• 摩尔折射率: 110.1335 cm^3
• 极化性: 40.903645 Å^3
• 极化表面积: 116.06 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: 3
• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 3