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

• ChemBase编号: 669040
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c2nc(ncc2C)NCCc2nc(c3ccccc3)ccn2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCc2nccc(n2)c2ccccc2)ncc1C
• InChI: InChI=1S/C21H21N7/c1-15-12-24-21(27-20(15)17-13-25-28(2)14-17)23-11-9-19-22-10-8-18(26-19)16-6-4-3-5-7-16/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,24,27)
• InChIKey: AOHXXEQMISMABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.103586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5681105
• LogD (pH = 7.4): 3.57041
• Log P: 3.5704393
• 摩尔折射率: 121.8221 cm^3
• 极化性: 43.374275 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: 2.86
• LOG S: -4.35
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6