N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 854785
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H18N6O4/c1-9-12(13(22-17(27)21-9)10-3-2-5-18-7-10)15(25)19-6-4-11-8-20-16(26)23-14(11)24/h2-3,5,7-8,13H,4,6H2,1H3,(H,19,25)(H2,21,22,27)(H2,20,23,24,26)
• InChIKey: NOMZQSXBYAKPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.011641
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -2.2938547
• LogD (pH = 7.4): -2.2318754
• Log P: -2.2299454
• 摩尔折射率: 95.073 cm^3
• 极化性: 35.681664 Å^3
• 极化表面积: 141.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 5
• Log P: -0.65
• LOG S: -1.35
• 极化表面积: 148.84 Å^2
• 可自由旋转的化学键: 5