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

• ChemBase编号: 618185
• 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(Cc1n[nH]c(c1)C)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-7-13(21-20-11)10-22(2)16-18-9-14(25(3,23)24)15(19-16)12-5-4-6-17-8-12/h7,9,12,17H,4-6,8,10H2,1-3H3,(H,20,21)
• InChIKey: VTLDAPJQRIYHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7569723
• LogD (pH = 7.4): -1.5010308
• Log P: 0.3774197
• 摩尔折射率: 98.8971 cm^3
• 极化性: 37.477436 Å^3
• 极化表面积: 103.87 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: 0.52
• LOG S: -1.29
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5