1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 519015
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H26N8O/c1-25-17(14-26-8-2-3-9-26)23-24-18(25)15-5-11-27(12-6-15)19(29)16-13-28-10-4-7-21-20(28)22-16/h4,7,10,13,15H,2-3,5-6,8-9,11-12,14H2,1H3
• InChIKey: PQONDCNEXVLCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): -2.0813558
• LogD (pH = 7.4): -0.7028494
• Log P: -0.5509804
• 摩尔折射率: 113.0047 cm^3
• 极化性: 41.052776 Å^3
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: -0.36
• LOG S: -3.08
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0