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

• ChemBase编号: 720589
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(CC2N(CCC2)C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(CC1CCCN1C)C
• InChI: InChI=1S/C19H27N5OS/c1-4-15-13-26-18(22-15)11-21-19(25)14-7-8-17(20-10-14)24(3)12-16-6-5-9-23(16)2/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3,(H,21,25)
• InChIKey: WKZVJFAPOBGEJZ-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-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{methyl[(1-methyl-2-pyrrolidinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.310809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8407868
• LogD (pH = 7.4): 0.80783576
• Log P: 2.3049386
• 摩尔折射率: 106.215 cm^3
• 极化性: 39.910225 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6