N-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 348436
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: c1(nc2c(s1)CN(CC2)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: CN1CCc2c(C1)sc(n2)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H20N4OS2/c1-20-8-6-11-14(9-20)23-16(18-11)19-15(21)13-5-4-12(22-13)10-3-2-7-17-10/h4-5,10,17H,2-3,6-9H2,1H3,(H,18,19,21)
• InChIKey: LSWDZYOWILAAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.3903885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0242476
• LogD (pH = 7.4): 0.5206786
• Log P: 2.346479
• 摩尔折射率: 94.465 cm^3
• 极化性: 35.670296 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.84
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3