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

• ChemBase编号: 736089
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(C1CCN(C1)C)C
• InChI: InChI=1S/C18H25N5OS/c1-4-14-12-25-17(21-14)10-20-18(24)13-5-6-16(19-9-13)23(3)15-7-8-22(2)11-15/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,20,24)
• InChIKey: NNIHFMRBTUMWQQ-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(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(1-methyl-3-pyrrolidinyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.305382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1403133
• LogD (pH = 7.4): 0.60546035
• Log P: 1.7875758
• 摩尔折射率: 101.5704 cm^3
• 极化性: 38.072598 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.29
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5