4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 727247
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(n2nnc(c2)CCCC)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H25N7O/c1-3-4-6-15-13-26(23-22-15)16-7-11-24(12-8-16)18(27)17-14(2)21-19-20-9-5-10-25(17)19/h5,9-10,13,16H,3-4,6-8,11-12H2,1-2H3
• InChIKey: SEEBNSKFNVHSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-(4-butyl-1,2,3-triazol-1-yl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-2-methylimidazo[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): 0.73448837
• LogD (pH = 7.4): 0.73456764
• Log P: 0.73456866
• 摩尔折射率: 115.3322 cm^3
• 极化性: 38.335487 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: 0.37
• LOG S: -2.2
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5