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

• ChemBase编号: 536152
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c1(c(n(nc1)C)C)CN(c1nc(c(S(=O)(=O)C)cn1)C1CNCCC1)C
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H26N6O2S/c1-12-14(9-20-23(12)3)11-22(2)17-19-10-15(26(4,24)25)16(21-17)13-6-5-7-18-8-13/h9-10,13,18H,5-8,11H2,1-4H3
• InChIKey: QOVVNFRDAMFSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-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): -2.7148964
• LogD (pH = 7.4): -1.4590538
• Log P: 0.41962388
• 摩尔折射率: 114.6353 cm^3
• 极化性: 39.232475 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: 0.37
• LOG S: -1.27
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5