4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 662455
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(scc1CC)CNc1cc(C(=O)NCc2ccncc2)ncc1
• Canonical SMILES: CCc1csc(n1)CNc1ccnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H19N5OS/c1-2-14-12-25-17(23-14)11-21-15-5-8-20-16(9-15)18(24)22-10-13-3-6-19-7-4-13/h3-9,12H,2,10-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: YVZVHJRCPGAHQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.530572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3021613
• LogD (pH = 7.4): 1.4810463
• Log P: 1.4836572
• 摩尔折射率: 98.5201 cm^3
• 极化性: 36.76267 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.75
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7