1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 476058
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(N2CCC(CC2)NCCc2nccnc2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C22H26N6/c1-17-15-21(27-22(26-17)18-5-3-2-4-6-18)28-13-8-19(9-14-28)24-10-7-20-16-23-11-12-25-20/h2-6,11-12,15-16,19,24H,7-10,13-14H2,1H3
• InChIKey: WIYMHYJBFKMSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-(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): -1.4078171
• LogD (pH = 7.4): 0.36801836
• Log P: 2.6619744
• 摩尔折射率: 122.0994 cm^3
• 极化性: 43.14306 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.37
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6