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

• ChemBase编号: 489564
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H19N5O2S/c1-22-14-10(8-9-4-2-5-11(9)18-14)13(21)17-7-3-6-12-19-20-15(16)23-12/h8H,2-7H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: SUJVKPSXYHGORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1014107
• LogD (pH = 7.4): 1.1019539
• Log P: 1.1019611
• 摩尔折射率: 90.0092 cm^3
• 极化性: 32.68753 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6