4-(4-methylphenyl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 762660
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: n1(ncc(c1)CNc1nc(c(cn1)c1cncnc1)c1ccc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2cnn(c2)C(C)C)ncc1c1cncnc1
• InChI: InChI=1S/C22H23N7/c1-15(2)29-13-17(9-27-29)8-25-22-26-12-20(19-10-23-14-24-11-19)21(28-22)18-6-4-16(3)5-7-18/h4-7,9-15H,8H2,1-3H3,(H,25,26,28)
• InChIKey: ZBHYRUYJOMDINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.365645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3927643
• LogD (pH = 7.4): 3.3971713
• Log P: 3.3972278
• 摩尔折射率: 127.1514 cm^3
• 极化性: 45.29387 Å^3
• 极化表面积: 81.41 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: 2.46
• LOG S: -4.12
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6