N-(1-methanesulfonylpiperidin-4-yl)-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 655244
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(ncc2CCC)C)CC1)C
• Canonical SMILES: CCCc1cnc(nc1NC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O2S/c1-4-5-12-10-15-11(2)16-14(12)17-13-6-8-18(9-7-13)21(3,19)20/h10,13H,4-9H2,1-3H3,(H,15,16,17)
• InChIKey: MFYZAICSWVBRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-2-methyl-5-propylpyrimidin-4-amine
• 别名: 2-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32489157
• LogD (pH = 7.4): 1.0300586
• Log P: 1.0539911
• 摩尔折射率: 85.4205 cm^3
• 极化性: 32.549572 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.03
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4