5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)pyrimidin-2-amine

• ChemBase编号: 638102
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(c2nc(ncc2C)NC2CCOCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NC1CCOCC1
• InChI: InChI=1S/C14H19N5O/c1-10-7-15-14(17-12-3-5-20-6-4-12)18-13(10)11-8-16-19(2)9-11/h7-9,12H,3-6H2,1-2H3,(H,15,17,18)
• InChIKey: NIUMSLDRNYDDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-(oxan-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.5902605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1353599
• LogD (pH = 7.4): 1.1368241
• Log P: 1.1368428
• 摩尔折射率: 90.0464 cm^3
• 极化性: 30.137012 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.83
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3