1-methyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 388084
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H18N4O4/c1-20-10-12(15(23)19-17(20)25)16(24)21-8-4-5-11(9-21)14(22)13-6-2-3-7-18-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,23,25)
• InChIKey: UVHZXTRXBKMUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.9761305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25326976
• LogD (pH = 7.4): -0.26377848
• Log P: -0.25252727
• 摩尔折射率: 88.072 cm^3
• 极化性: 33.604153 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.19
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 3