2-methyl-6-(piperidin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 518065
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)N2CCCC2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H27N5O2S/c1-13-19-15(14-4-6-17-7-5-14)12-16(20-13)18-8-11-24(22,23)21-9-2-3-10-21/h12,14,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: FAUDPZBBPWVWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0865514
• LogD (pH = 7.4): -2.1123648
• Log P: 0.38644233
• 摩尔折射率: 96.4332 cm^3
• 极化性: 37.02728 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.67
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5