N-{1-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 541470
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24N6O4/c1-18(2,3)16(27)21-13-4-7-19-24(13)11-5-8-23(9-6-11)15(26)12-10-14(25)22-17(28)20-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,21,27)(H2,20,22,25,28)
• InChIKey: YOXYDGLOKDSOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 8.813884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22325736
• LogD (pH = 7.4): -0.23921594
• Log P: -0.22297464
• 摩尔折射率: 113.1333 cm^3
• 极化性: 38.013474 Å^3
• 极化表面积: 125.43 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: 5
• 质子供体: 3
• Log P: -0.4
• LOG S: -3.0
• 极化表面积: 132.95 Å^2
• 可自由旋转的化学键: 4