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

• ChemBase编号: 858148
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c([nH]cc1C)CN(c1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-14-11-26-17(23-14)9-21-18(25)13-5-6-16(20-8-13)24(3)10-15-19-7-12(2)22-15/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)(H,21,25)
• InChIKey: SBNDYQLAHPIXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.823904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92074496
• LogD (pH = 7.4): 1.6108713
• Log P: 1.6312692
• 摩尔折射率: 102.4706 cm^3
• 极化性: 38.100906 Å^3
• 极化表面积: 86.8 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: 2.26
• LOG S: -5.83
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6