5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 470525
• 分子式: C19H33N5O2S
• 平均质量: 395.56262
• 单一同位素质量: 395.23549632
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CC(NC(C1)(C)C)(C)C)C1CNCCC1
• Canonical SMILES: CC1(C)CC(Nc2ncc(c(n2)C2CCCNC2)S(=O)(=O)C)CC(N1)(C)C
• InChI: InChI=1S/C19H33N5O2S/c1-18(2)9-14(10-19(3,4)24-18)22-17-21-12-15(27(5,25)26)16(23-17)13-7-6-8-20-11-13/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23)
• InChIKey: IOARIUPGQQRELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.9400625
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.8890963
• LogD (pH = 7.4): -4.0301657
• Log P: 0.47052523
• 摩尔折射率: 110.0052 cm^3
• 极化性: 42.969418 Å^3
• 极化表面积: 96.01 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: 6
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.02
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4