N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 712942
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-13-10-25-16(21-13)9-20-17(24)12-4-5-15(18-7-12)19-8-14-6-11(2)22-23-14/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: LAOYKDVMLJWXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.095029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3792216
• LogD (pH = 7.4): 1.4934685
• Log P: 1.4951541
• 摩尔折射率: 99.6774 cm^3
• 极化性: 36.258076 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.89
• LOG S: -4.26
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7