N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 539161
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1n[nH]c2c1CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O2S/c1-8-14-7-12(21(2,19)20)13(16-8)15-6-11-9-4-3-5-10(9)17-18-11/h7H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: LVUCBOOXORYXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.965404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4651504
• LogD (pH = 7.4): 0.46553257
• Log P: 0.46553758
• 摩尔折射率: 82.5481 cm^3
• 极化性: 30.377634 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.67
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4