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

• ChemBase编号: 499055
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)c1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-2-19-22-10-17(11-23-19)20(28)26-8-4-5-15(12-26)13-27-14-18(24-25-27)16-6-3-7-21-9-16/h3,6-7,9-11,14-15H,2,4-5,8,12-13H2,1H3
• InChIKey: KCWWQKFOOGQWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(3-{[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrimidine
• 别名: 2-ethyl-5-({3-[(4-pyridin-3-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): 1.389337
• LogD (pH = 7.4): 1.4036463
• Log P: 1.4038324
• 摩尔折射率: 116.9533 cm^3
• 极化性: 40.886604 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: 0.81
• LOG S: -2.64
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 7