1-[(6-methylpyridin-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 429193
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(n1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H22N4OS/c1-15-4-2-5-18(23-15)12-25-11-3-6-20(25)21(26)24-17-9-7-16(8-10-17)19-13-27-14-22-19/h2,4-5,7-10,13-14,20H,3,6,11-12H2,1H3,(H,24,26)
• InChIKey: NTENOXRVMBGWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.06512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.19992
• LogD (pH = 7.4): 3.0925522
• Log P: 3.1317196
• 摩尔折射率: 108.1339 cm^3
• 极化性: 42.555607 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.19
• LOG S: -4.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5