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

• ChemBase编号: 863422
• 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)NCc1n(nc(c1)C)C)C1CNCCC1
• Canonical SMILES: Cc1nn(c(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-7-13(22(2)21-11)9-18-16-19-10-14(25(3,23)24)15(20-16)12-5-4-6-17-8-12/h7,10,12,17H,4-6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: YCHNEVRHTBFYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015638
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4993045
• LogD (pH = 7.4): -2.2439961
• Log P: -0.36383188
• 摩尔折射率: 109.7198 cm^3
• 极化性: 37.398205 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