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

• ChemBase编号: 407747
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(c(n(nc1C)CCC)C)CNc1ncncc1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1ccncn1)C
• InChI: InChI=1S/C13H19N5/c1-4-7-18-11(3)12(10(2)17-18)8-15-13-5-6-14-9-16-13/h5-6,9H,4,7-8H2,1-3H3,(H,14,15,16)
• InChIKey: JTAVHXQZEWRMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.603172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.256645
• LogD (pH = 7.4): 1.475847
• Log P: 1.4795661
• 摩尔折射率: 85.7594 cm^3
• 极化性: 26.88205 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: 2.01
• LOG S: -2.41
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5