N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 658197
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(cs1)CNC(=O)c1c(nc2c(c1)CCC2)OC)N(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-20(2)16-18-11(9-23-16)8-17-14(21)12-7-10-5-4-6-13(10)19-15(12)22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)
• InChIKey: PZTZQPHCQPNLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4043517
• LogD (pH = 7.4): 2.4052966
• Log P: 2.4053092
• 摩尔折射率: 90.311 cm^3
• 极化性: 33.506695 Å^3
• 极化表面积: 67.35 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: 2.03
• LOG S: -3.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5