N,6-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 745371
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-16(17(23-19(27)22-13)15-7-4-8-20-11-15)18(26)24(2)9-5-6-14-10-21-25(3)12-14/h4,7-8,10-12,17H,5-6,9H2,1-3H3,(H2,22,23,27)
• InChIKey: CDGOQPOMQUKQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25143325
• LogD (pH = 7.4): -0.18831825
• Log P: -0.18743286
• 摩尔折射率: 114.2469 cm^3
• 极化性: 38.607258 Å^3
• 极化表面积: 92.15 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: 0.22
• LOG S: -2.08
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6