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

• ChemBase编号: 486249
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(CC1)N
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCC(C1)N
• InChI: InChI=1S/C16H21N5OS/c1-2-13-10-23-15(20-13)8-19-16(22)11-3-4-14(18-7-11)21-6-5-12(17)9-21/h3-4,7,10,12H,2,5-6,8-9,17H2,1H3,(H,19,22)
• InChIKey: SOLSDBKGXRIJKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0425155
• LogD (pH = 7.4): -1.3615931
• Log P: 0.97194755
• 摩尔折射率: 91.5011 cm^3
• 极化性: 34.400127 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5