1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2-methanesulfonylethyl)piperidin-4-amine

• ChemBase编号: 463058
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCS(=O)(=O)C)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCS(=O)(=O)C
• InChI: InChI=1S/C18H31N5O2S/c1-3-15-14-17(21-18(20-15)23-9-4-5-10-23)22-11-6-16(7-12-22)19-8-13-26(2,24)25/h14,16,19H,3-13H2,1-2H3
• InChIKey: NSENBCVXTKNCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2-methanesulfonylethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(2-methanesulfonylethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[2-(methylsulfonyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5003479
• LogD (pH = 7.4): -0.58687365
• Log P: 1.1002209
• 摩尔折射率: 106.8222 cm^3
• 极化性: 40.77702 Å^3
• 极化表面积: 78.43 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: 1.82
• LOG S: -2.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7