N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 679870
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC(CN(C)C)(C)C)C1CNCCC1
• Canonical SMILES: CN(CC(CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)(C)C)C
• InChI: InChI=1S/C17H31N5O2S/c1-17(2,12-22(3)4)11-20-16-19-10-14(25(5,23)24)15(21-16)13-7-6-8-18-9-13/h10,13,18H,6-9,11-12H2,1-5H3,(H,19,20,21)
• InChIKey: HACYWAFXNOVIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N,N,2,2-tetramethyl-N'-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]propane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 14.296664
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1297255
• LogD (pH = 7.4): -2.1105187
• Log P: 0.48274305
• 摩尔折射率: 103.3786 cm^3
• 极化性: 40.016357 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -0.8
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7