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

• ChemBase编号: 640968
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(nn(c1)C)C)C1CNCCC1
• Canonical SMILES: Cn1nc(c(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-13(10-22(2)21-11)8-18-16-19-9-14(25(3,23)24)15(20-16)12-5-4-6-17-7-12/h9-10,12,17H,4-8H2,1-3H3,(H,18,19,20)
• InChIKey: KHQMPSWWSVXQOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.503366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4192085
• LogD (pH = 7.4): -2.164179
• Log P: -0.283833
• 摩尔折射率: 109.8423 cm^3
• 极化性: 37.397587 Å^3
• 极化表面积: 101.8 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: -0.98
• LOG S: -1.32
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5