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

• ChemBase编号: 709349
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H21N7/c1-15-3-5-17(6-4-15)20-19(18-11-22-14-23-12-18)13-24-21(27-20)28(2)8-7-16-9-25-26-10-16/h3-6,9-14H,7-8H2,1-2H3,(H,25,26)
• InChIKey: KQBZISOQPBEPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4205384
• LogD (pH = 7.4): 3.4240508
• Log P: 3.4240956
• 摩尔折射率: 111.7578 cm^3
• 极化性: 43.453957 Å^3
• 极化表面积: 83.48 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: 2.11
• LOG S: -3.71
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6