2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}butanamide

• ChemBase编号: 403810
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1cnc(nc1)NC)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C20H26N6O/c1-5-16(26-17-10-8-7-9-15(17)24-18(26)6-2)19(27)25(4)13-14-11-22-20(21-3)23-12-14/h7-12,16H,5-6,13H2,1-4H3,(H,21,22,23)
• InChIKey: WSHRIIWWVPMPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9272054
• LogD (pH = 7.4): 2.4543216
• Log P: 2.468987
• 摩尔折射率: 107.0676 cm^3
• 极化性: 41.288193 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7