3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-methylpiperidine

• ChemBase编号: 429753
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-21(11-15-4-5-17-18(10-15)28-14-27-17)6-2-8-25(13-21)19(26)16-12-24-9-3-7-22-20(24)23-16/h3-5,7,9-10,12H,2,6,8,11,13-14H2,1H3
• InChIKey: DPPCJBZYMVWGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-methylpiperidine
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2860718
• LogD (pH = 7.4): 2.2860835
• Log P: 2.2860835
• 摩尔折射率: 104.764 cm^3
• 极化性: 39.4869 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 2.42
• LOG S: -5.47
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3