N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 391072
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)18-22-8-9-26(18)16(3)20(27)23-14-17-6-5-7-21-19(17)25-12-10-24(4)11-13-25/h5-9,15-16H,10-14H2,1-4H3,(H,23,27)
• InChIKey: VICQZVDWLOTJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.155822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9812394
• LogD (pH = 7.4): 1.5231565
• Log P: 1.9649414
• 摩尔折射率: 108.0969 cm^3
• 极化性: 40.99927 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6