N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 404714
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-23(18(26)17-15-24-12-8-11-21-19(24)22-17)16-20(9-4-2-5-10-20)25-13-6-3-7-14-25/h8,11-12,15H,2-7,9-10,13-14,16H2,1H3
• InChIKey: FGRNVBXNDCAYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2988236
• LogD (pH = 7.4): -0.0042688465
• Log P: 2.0831876
• 摩尔折射率: 104.3543 cm^3
• 极化性: 39.258167 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4