2,4-dioxo-N-[1-(pyridin-4-yl)propan-2-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 366701
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)c1c[nH]c(=O)[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C13H14N4O3/c1-8(6-9-2-4-14-5-3-9)16-11(18)10-7-15-13(20)17-12(10)19/h2-5,7-8H,6H2,1H3,(H,16,18)(H2,15,17,19,20)
• InChIKey: VSRTXBTZJCFPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dioxo-N-[1-(pyridin-4-yl)propan-2-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dioxo-N-[1-(pyridin-4-yl)propan-2-yl]-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-(1-methyl-2-pyridin-4-ylethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7556268
• LogD (pH = 7.4): -0.6522925
• Log P: -0.6392775
• 摩尔折射率: 70.392 cm^3
• 极化性: 26.886923 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.97
• LOG S: -0.38
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4