N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 374289
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1n(c(c(c1C)CCNc1ncccn1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1ncccn1)C
• InChI: InChI=1S/C13H19N5/c1-4-18-11(3)12(10(2)17-18)6-9-16-13-14-7-5-8-15-13/h5,7-8H,4,6,9H2,1-3H3,(H,14,15,16)
• InChIKey: GJRFXQROCZWLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.698062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3240033
• LogD (pH = 7.4): 1.3299572
• Log P: 1.3300334
• 摩尔折射率: 85.6229 cm^3
• 极化性: 26.811956 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5