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

• ChemBase编号: 741030
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H22N4OS/c1-3-5-16-21-14(10-23-16)17(22)18-9-8-15-19-11(2)12-6-4-7-13(12)20-15/h10H,3-9H2,1-2H3,(H,18,22)
• InChIKey: UBDHCDXICPDXNM-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-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.7709448
• LogD (pH = 7.4): 2.771281
• Log P: 2.7712853
• 摩尔折射率: 91.074 cm^3
• 极化性: 34.310673 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.6124115
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1