1-(2-methyl-5-propylpyrimidin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 351919
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NC(Cc2nccnc2)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NC(Cc1nccnc1)C)C
• InChI: InChI=1S/C20H30N6/c1-4-5-17-13-23-16(3)25-20(17)26-10-6-18(7-11-26)24-15(2)12-19-14-21-8-9-22-19/h8-9,13-15,18,24H,4-7,10-12H2,1-3H3
• InChIKey: YFTHJCYTVWKGOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5984881
• LogD (pH = 7.4): 0.0054624057
• Log P: 2.3686867
• 摩尔折射率: 105.3832 cm^3
• 极化性: 40.14162 Å^3
• 极化表面积: 66.83 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: 1.54
• LOG S: -2.09
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7