N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 403126
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-2-14-12-25-17(23-14)11-22-18(24)13-6-7-16(20-9-13)21-10-15-5-3-4-8-19-15/h3-9,12H,2,10-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: HTGGFZWUQUHXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-pyridinylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.32281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6539556
• LogD (pH = 7.4): 1.7720006
• Log P: 1.7737364
• 摩尔折射率: 98.6834 cm^3
• 极化性: 36.762287 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: 1.92
• LOG S: -5.57
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6