N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 850124
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(c2c(sn1)nc(cc2C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)snc2NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H18N4OS2/c1-9-8-10(2)19-17-14(9)15(21-24-17)20-16(22)13-6-5-12(23-13)11-4-3-7-18-11/h5-6,8,11,18H,3-4,7H2,1-2H3,(H,20,21,22)
• InChIKey: DRMVBAAHTKEKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(4,6-dimethylisothiazolo[5,4-b]pyridin-3-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.032264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4379616
• LogD (pH = 7.4): 1.6320349
• Log P: 3.0952942
• 摩尔折射率: 98.6419 cm^3
• 极化性: 37.067364 Å^3
• 极化表面积: 66.91 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: 2.8
• LOG S: -4.21
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3