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

• ChemBase编号: 607768
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H18N4O2S/c1-3-12-18-19-13(22-12)8-16-14(20)10-7-9-5-4-6-11(9)17-15(10)21-2/h7H,3-6,8H2,1-2H3,(H,16,20)
• InChIKey: LQVSJALMKHYZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5440186
• LogD (pH = 7.4): 1.5445561
• Log P: 1.5445638
• 摩尔折射率: 85.4487 cm^3
• 极化性: 31.456295 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5