N4-methyl-N2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 407764
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(nccc1NC)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H16N6/c1-16-14-6-8-17-15(20-14)18-11-12-4-2-5-13(10-12)21-9-3-7-19-21/h2-10H,11H2,1H3,(H2,16,17,18,20)
• InChIKey: FUBFPOGGACGOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[3-(1H-pyrazol-1-yl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.830493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7935007
• LogD (pH = 7.4): 1.8694735
• Log P: 2.078827
• 摩尔折射率: 86.3437 cm^3
• 极化性: 31.164915 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.81
• LOG S: -3.65
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5