1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 737343
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C16H17N5O3/c17-13(22)10-4-3-7-21(9-10)16(24)11-8-19-14(20-15(11)23)12-5-1-2-6-18-12/h1-2,5-6,8,10H,3-4,7,9H2,(H2,17,22)(H,19,20,23)
• InChIKey: PVTGRRRWJCGXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidine-3-carboxamide
• 别名: 1-[(4-hydroxy-2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.612569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2091718
• LogD (pH = 7.4): 1.2089483
• Log P: 1.2092074
• 摩尔折射率: 96.8208 cm^3
• 极化性: 32.950226 Å^3
• 极化表面积: 122.3 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.65
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 3