N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 725971
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H20N4O2S/c1-22-15-12(8-10-4-2-6-13(10)20-15)14(21)18-7-3-5-11-9-23-16(17)19-11/h8-9H,2-7H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: QSRAADMXALKWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9311883
• LogD (pH = 7.4): 1.99316
• Log P: 1.9940133
• 摩尔折射率: 90.0372 cm^3
• 极化性: 33.507545 Å^3
• 极化表面积: 90.13 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: 2
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6