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

• ChemBase编号: 549132
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-9-18-19-15(23-9)22-7-6-16-13(20)11-8-10-4-3-5-12(10)17-14(11)21-2/h8H,3-7H2,1-2H3,(H,16,20)
• InChIKey: VQSOBZLZRFBEMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9003423
• LogD (pH = 7.4): 1.9008837
• Log P: 1.900891
• 摩尔折射率: 93.4066 cm^3
• 极化性: 34.539364 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6