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

• ChemBase编号: 517707
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cn2nnc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)9-16-12-26(23-22-16)11-15-5-3-7-24(10-15)18(27)17-13-25-8-4-6-20-19(25)21-17/h4,6,8,12-15H,3,5,7,9-11H2,1-2H3
• InChIKey: QUTHYHFFLQMHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 2-({3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-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): 1.4136391
• LogD (pH = 7.4): 1.4136554
• Log P: 1.4136556
• 摩尔折射率: 115.158 cm^3
• 极化性: 38.410652 Å^3
• 极化表面积: 81.21 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: 0
• Log P: 0.59
• LOG S: -2.39
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 8