5-methanesulfonyl-N-methyl-N-(3-phenylpropyl)-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 656263
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(CCCc1ccccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-24(13-7-10-16-8-4-3-5-9-16)20-22-15-18(27(2,25)26)19(23-20)17-11-6-12-21-14-17/h3-5,8-9,15,17,21H,6-7,10-14H2,1-2H3
• InChIKey: PNSFSHHOAJQISC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.60505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60900563
• LogD (pH = 7.4): 0.6460845
• Log P: 2.5254323
• 摩尔折射率: 109.9382 cm^3
• 极化性: 42.47378 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.42
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7