4-(4-methylphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 592281
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c(cnc(n1)NC(Cc1nccnc1)C)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C23H22N6/c1-16-3-5-19(6-4-16)22-21(18-7-9-24-10-8-18)15-27-23(29-22)28-17(2)13-20-14-25-11-12-26-20/h3-12,14-15,17H,13H2,1-2H3,(H,27,28,29)
• InChIKey: UATNINAHCUJMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1517508
• LogD (pH = 7.4): 3.2008686
• Log P: 3.2015376
• 摩尔折射率: 114.5416 cm^3
• 极化性: 45.778454 Å^3
• 极化表面积: 76.48 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: 2.97
• LOG S: -4.53
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6