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

• ChemBase编号: 562594
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N5OS/c1-2-16-14-28-20(25-16)13-24-21(27)15-8-9-19(23-12-15)26-11-5-7-18(26)17-6-3-4-10-22-17/h3-4,6,8-10,12,14,18H,2,5,7,11,13H2,1H3,(H,24,27)
• InChIKey: JXSOYFBAZSSMBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.939747
• LogD (pH = 7.4): 3.0255685
• Log P: 3.0267558
• 摩尔折射率: 110.2045 cm^3
• 极化性: 41.551 Å^3
• 极化表面积: 71.01 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: 3.06
• LOG S: -5.93
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5