N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 684068
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C16H23N5O2/c1-12-14(21-9-4-6-18-16(21)19-12)15(23)17-7-10-20-8-3-2-5-13(20)11-22/h4,6,9,13,22H,2-3,5,7-8,10-11H2,1H3,(H,17,23)
• InChIKey: USYFQBDJZUDIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.030055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.296662
• LogD (pH = 7.4): -1.5323367
• Log P: -0.8283417
• 摩尔折射率: 89.3573 cm^3
• 极化性: 33.189217 Å^3
• 极化表面积: 82.76 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: 2
• Log P: 0.49
• LOG S: -1.93
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5