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

• ChemBase编号: 849971
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: c1(c2nc(ncc2C)NCC)cn(nc1)C
• Canonical SMILES: CCNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C11H15N5/c1-4-12-11-13-5-8(2)10(15-11)9-6-14-16(3)7-9/h5-7H,4H2,1-3H3,(H,12,13,15)
• InChIKey: NOLFXDMBRUPJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.64196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5308485
• LogD (pH = 7.4): 1.5324444
• Log P: 1.5324647
• 摩尔折射率: 76.3195 cm^3
• 极化性: 24.652992 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: 1.64
• LOG S: -2.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3