N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 353474
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-15-18(25-12-4-10-22-20(25)23-15)19(26)21-11-7-16-8-13-24(14-9-16)17-5-2-3-6-17/h4,10,12,16-17H,2-3,5-9,11,13-14H2,1H3,(H,21,26)
• InChIKey: BVUPHVSNAIXNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.809061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3406541
• LogD (pH = 7.4): -1.6998044
• Log P: 1.1417062
• 摩尔折射率: 104.594 cm^3
• 极化性: 39.181507 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5