1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 613288
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(N2CCC(NCc3ncc(nc3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H26N6/c1-16-12-21(27-22(26-16)18-6-4-3-5-7-18)28-10-8-19(9-11-28)25-15-20-14-23-17(2)13-24-20/h3-7,12-14,19,25H,8-11,15H2,1-2H3
• InChIKey: ZSENUDGBKDGERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7348469
• LogD (pH = 7.4): 1.7553984
• Log P: 2.671922
• 摩尔折射率: 121.9915 cm^3
• 极化性: 43.140965 Å^3
• 极化表面积: 66.83 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: 2.07
• LOG S: -2.69
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5