2-(methylsulfanyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 706022
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C15H19N5OS2/c1-22-15-19-12(9-23-15)14(21)16-5-4-11-8-13(18-10-17-11)20-6-2-3-7-20/h8-10H,2-7H2,1H3,(H,16,21)
• InChIKey: ONWXLSVBBMSMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5674744
• LogD (pH = 7.4): 2.631536
• Log P: 2.6324186
• 摩尔折射率: 94.8389 cm^3
• 极化性: 35.17845 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6