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

• ChemBase编号: 838211
• 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)N(Cc1cn(nc1)C)C)C1CNCCC1
• Canonical SMILES: Cn1ncc(c1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-21(10-12-7-19-22(2)11-12)16-18-9-14(25(3,23)24)15(20-16)13-5-4-6-17-8-13/h7,9,11,13,17H,4-6,8,10H2,1-3H3
• InChIKey: KSMRVFMVQIYSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604471
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9142997
• LogD (pH = 7.4): -1.6586146
• Log P: 0.22006257
• 摩尔折射率: 109.4856 cm^3
• 极化性: 37.474834 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.09
• LOG S: -2.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5