4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 825327
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C13H16N4O2/c1-8-11(9(2)17-13(19)16-8)12(18)15-7-10-4-3-5-14-6-10/h3-6,8H,7H2,1-2H3,(H,15,18)(H2,16,17,19)
• InChIKey: VJBUKTAKBJRHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.688324
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0123929
• LogD (pH = 7.4): -0.9408796
• Log P: -0.939864
• 摩尔折射率: 71.2268 cm^3
• 极化性: 26.767202 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.08
• LOG S: -1.18
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3