N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 451186
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2ccc(cc2)C)c2ccncc2)ncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)Nc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C23H24N6/c1-15-5-7-18(8-6-15)22(19-9-12-24-13-10-19)27-23-25-14-11-20(26-23)21-16(2)28-29(4)17(21)3/h5-14,22H,1-4H3,(H,25,26,27)
• InChIKey: OGFFGSXNOKDWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.096754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6884034
• LogD (pH = 7.4): 3.7960286
• Log P: 3.797629
• 摩尔折射率: 128.0506 cm^3
• 极化性: 44.64912 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.97
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5