N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 651698
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C(C)C)Cc1ccncc1C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)14-18-8-13(15(21)19-14)16(22)20(4)9-12-5-6-17-7-11(12)3/h5-8,10H,9H2,1-4H3,(H,18,19,21)
• InChIKey: AIEKDMJGEZLKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.95245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7065812
• LogD (pH = 7.4): 0.9663344
• Log P: 0.98231286
• 摩尔折射率: 83.7379 cm^3
• 极化性: 31.791542 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4