5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 846448
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1(nc(c(n1)C)CNc1nc(c2cn(nc2)C)c(cn1)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2nn(nc2C)c2ccccc2)ncc1C
• InChI: InChI=1S/C19H20N8/c1-13-9-20-19(23-18(13)15-10-22-26(3)12-15)21-11-17-14(2)24-27(25-17)16-7-5-4-6-8-16/h4-10,12H,11H2,1-3H3,(H,20,21,23)
• InChIKey: QKALTAVTMUPJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[(5-methyl-2-phenyl-1,2,3-triazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.262942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2447288
• LogD (pH = 7.4): 2.2460825
• Log P: 2.2461
• 摩尔折射率: 127.8624 cm^3
• 极化性: 40.3532 Å^3
• 极化表面积: 86.34 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: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5