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

• ChemBase编号: 597882
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2cnc(nc2)CC)CC1)c1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-2-19-22-11-16(12-23-19)20(28)26-9-6-15(7-10-26)13-27-14-18(24-25-27)17-5-3-4-8-21-17/h3-5,8,11-12,14-15H,2,6-7,9-10,13H2,1H3
• InChIKey: WFBPKDRKPOVOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(4-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• 别名: 2-ethyl-5-({4-[(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)methyl]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): 1.745609
• LogD (pH = 7.4): 1.7456278
• Log P: 1.745628
• 摩尔折射率: 116.6801 cm^3
• 极化性: 40.812523 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5