N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 425524
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H18N4OS2/c23-17(15-10-12-4-1-2-5-14(12)25-15)21-9-6-13-11-24-18(22-13)16-19-7-3-8-20-16/h3,7-8,10-11H,1-2,4-6,9H2,(H,21,23)
• InChIKey: MRVYFMFPWMFCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9199696
• LogD (pH = 7.4): 3.9199696
• Log P: 3.9199696
• 摩尔折射率: 120.3823 cm^3
• 极化性: 37.243347 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.67
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5