5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 487806
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c(cnc(n1)NCc1ncc(nc1)C)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2ncc(nc2)C)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C22H21N7/c1-14-3-5-16(6-4-14)21-19(17-7-8-20(23)26-10-17)13-28-22(29-21)27-12-18-11-24-15(2)9-25-18/h3-11,13H,12H2,1-2H3,(H2,23,26)(H,27,28,29)
• InChIKey: FKBNYCCGRWVDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.996787
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7503338
• LogD (pH = 7.4): 2.420961
• Log P: 2.4448514
• 摩尔折射率: 115.0288 cm^3
• 极化性: 45.042316 Å^3
• 极化表面积: 102.5 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: 2
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5