2-[(thiolan-3-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 785183
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC1CCSC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1NC1CSCC1
• InChI: InChI=1S/C13H17N3OS/c14-12(17)10-6-8-2-1-3-11(8)16-13(10)15-9-4-5-18-7-9/h6,9H,1-5,7H2,(H2,14,17)(H,15,16)
• InChIKey: SJNPECBVSFXNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(thiolan-3-yl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(thiolan-3-ylamino)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(tetrahydro-3-thienylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0958185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1171367
• LogD (pH = 7.4): 1.8178078
• Log P: 1.8418438
• 摩尔折射率: 75.6859 cm^3
• 极化性: 27.753881 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.05
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3