N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 745507
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H18N4OS2/c1-11-12-4-2-5-13(12)21-16(20-11)7-8-19-17(23)14-10-25-18(22-14)15-6-3-9-24-15/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,19,23)
• InChIKey: OUWAPBCUQSGTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1847088
• LogD (pH = 7.4): 3.1850424
• Log P: 3.1850467
• 摩尔折射率: 109.3969 cm^3
• 极化性: 37.82282 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: 3.11
• LOG S: -4.56
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5