N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 687829
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2nc(ncc2OC)NCCCc2c(onc2C)C)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H22N6O2/c1-11-13(12(2)25-22-11)6-5-8-18-17-19-10-15(24-4)16(21-17)14-7-9-20-23(14)3/h7,9-10H,5-6,8H2,1-4H3,(H,18,19,21)
• InChIKey: VSJTXAATOPIXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.656433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5746286
• LogD (pH = 7.4): 1.5777057
• Log P: 1.5777451
• 摩尔折射率: 108.0222 cm^3
• 极化性: 36.280083 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7