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

• ChemBase编号: 544565
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(n(nc1C)CCC)C)CNc1ncc(c(n1)CC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNc1ncc(c(n1)CC)C)C
• InChI: InChI=1S/C16H25N5/c1-6-8-21-13(5)14(12(4)20-21)10-18-16-17-9-11(3)15(7-2)19-16/h9H,6-8,10H2,1-5H3,(H,17,18,19)
• InChIKey: GZZVHWWSMISGNP-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]-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.2190895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.895079
• LogD (pH = 7.4): 2.9090416
• Log P: 2.9092221
• 摩尔折射率: 99.6515 cm^3
• 极化性: 32.25418 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6