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

• ChemBase编号: 759005
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c(cnc(n1)NC(Cc1nccnc1)C)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: CC(Cc1nccnc1)Nc1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C22H21N7/c1-15-3-5-17(6-4-15)21-20(18-10-24-14-25-11-18)13-27-22(29-21)28-16(2)9-19-12-23-7-8-26-19/h3-8,10-14,16H,9H2,1-2H3,(H,27,28,29)
• InChIKey: HTFDZEPAYITUKQ-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-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-(1-methyl-2-pyrazin-2-ylethyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.94586
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4911559
• LogD (pH = 7.4): 2.4956422
• Log P: 2.4956996
• 摩尔折射率: 113.3628 cm^3
• 极化性: 44.85845 Å^3
• 极化表面积: 89.37 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.72
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 6