N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 544583
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-22-12-17(20(27)24-14)19(26)23-11-16-9-6-10-21-18(16)25(2)13-15-7-4-3-5-8-15/h3-10,12H,11,13H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: SLSYIOVUTVPWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.012334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7400104
• LogD (pH = 7.4): 1.3957071
• Log P: 1.4286678
• 摩尔折射率: 103.9533 cm^3
• 极化性: 38.908245 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6