N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 529562
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-18(13-22-19(23-15)16-7-3-2-4-8-16)20(26)21-10-12-24-11-6-5-9-17(24)14-25/h2-4,7-8,13,17,25H,5-6,9-12,14H2,1H3,(H,21,26)
• InChIKey: CSKGYPYCDGSKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.527793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5809624
• LogD (pH = 7.4): 1.1736419
• Log P: 1.7769953
• 摩尔折射率: 112.8236 cm^3
• 极化性: 39.563904 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6