N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 833513
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1c(N2CCN(CC2)C)nccc1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)11-16-12-17(24-20(28)23-16)19(27)22-13-15-5-4-6-21-18(15)26-9-7-25(3)8-10-26/h4-6,12,14H,7-11,13H2,1-3H3,(H,22,27)(H,23,24,28)
• InChIKey: PRWPNPUQFVOGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.630552
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49676776
• LogD (pH = 7.4): 1.1872985
• Log P: 1.4986008
• 摩尔折射率: 110.8097 cm^3
• 极化性: 41.172115 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.95
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6