N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 522834
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCCC(C)(C)C)C1CNCCC1
• Canonical SMILES: CC(CCCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-17(2,3)8-6-10-19-16-20-12-14(24(4,22)23)15(21-16)13-7-5-9-18-11-13/h12-13,18H,5-11H2,1-4H3,(H,19,20,21)
• InChIKey: ZPZVOLGQUBJWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(4,4-dimethylpentyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(4,4-dimethylpentyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.5473995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3468252
• LogD (pH = 7.4): -0.09300865
• Log P: 1.7879976
• 摩尔折射率: 99.2331 cm^3
• 极化性: 38.48771 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.19
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7