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

• ChemBase编号: 456539
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-13(22-18-17-9)8-19(2)15(20)11-7-10-5-4-6-12(10)16-14(11)21-3/h7H,4-6,8H2,1-3H3
• InChIKey: GHVGDNLWFSUBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9484415
• LogD (pH = 7.4): 1.9489672
• Log P: 1.9489739
• 摩尔折射率: 85.2932 cm^3
• 极化性: 31.466677 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.36
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4