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

• ChemBase编号: 662318
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H20N4OS/c1-9(2)16-19-10(3)14(22-16)15(21)18-8-13-17-7-11-5-4-6-12(11)20-13/h7,9H,4-6,8H2,1-3H3,(H,18,21)
• InChIKey: JVICKRIKRGNHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.483331
• LogD (pH = 7.4): 2.4834096
• Log P: 2.4834108
• 摩尔折射率: 86.5042 cm^3
• 极化性: 32.474186 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4