4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 685684
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(n(nc1C)CCNc1cc(C(=O)NCc2ncccc2)ncc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-13-23-14(2)25(24-13)10-9-20-15-6-8-21-17(11-15)18(26)22-12-16-5-3-4-7-19-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: ZGYCIANYDDOKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]amino}-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.440118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46469453
• LogD (pH = 7.4): 0.5609522
• Log P: 0.5622894
• 摩尔折射率: 110.8631 cm^3
• 极化性: 36.607124 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -0.9
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7