2-(propan-2-yl)-5-{4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 747915
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)c2cnc(nc2)C(C)C)CC1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-14(2)19-22-11-16(12-23-19)20(28)26-8-5-17(6-9-26)27-13-18(24-25-27)15-4-3-7-21-10-15/h3-4,7,10-14,17H,5-6,8-9H2,1-2H3
• InChIKey: PMBHVUJXGUAMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-5-{4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-isopropyl-5-{4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-isopropyl-5-{[4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4524068
• LogD (pH = 7.4): 1.4667059
• Log P: 1.466892
• 摩尔折射率: 116.8086 cm^3
• 极化性: 40.886093 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.34
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 7