5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidin-2-amine

• ChemBase编号: 749627
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2nc(ncc2C)NC2Cc3c(CC2)cccc3)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5/c1-13-12-20-19(23-18(13)17-9-10-21-24(17)2)22-16-8-7-14-5-3-4-6-15(14)11-16/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,20,22,23)
• InChIKey: VDYJRLPIUUMLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.547427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6495268
• LogD (pH = 7.4): 3.6529722
• Log P: 3.6530163
• 摩尔折射率: 108.3968 cm^3
• 极化性: 37.060738 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.83
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3