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

• ChemBase编号: 729672
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCCC1)CCNC1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C)N1CCC(CC1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-14-13-15(2)20-17(19-14)21-10-5-16(6-11-21)18-7-12-25(23,24)22-8-3-4-9-22/h13,16,18H,3-12H2,1-2H3
• InChIKey: ICPSAZGVLZNGEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.078758
• LogD (pH = 7.4): -1.4429992
• Log P: 0.04162822
• 摩尔折射率: 99.9924 cm^3
• 极化性: 38.866245 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 2.19
• LOG S: -2.74
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5