N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 430091
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1nc(c(s1)C)C)C1CNCCC1
• Canonical SMILES: Cc1sc(nc1C)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O2S2/c1-10-11(2)24-14(20-10)9-19-16-18-8-13(25(3,22)23)15(21-16)12-5-4-6-17-7-12/h8,12,17H,4-7,9H2,1-3H3,(H,18,19,21)
• InChIKey: TWHLBVMYTGHGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.370678
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4690583
• LogD (pH = 7.4): -1.213869
• Log P: 0.66612697
• 摩尔折射率: 100.5306 cm^3
• 极化性: 38.38606 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.64
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5