N2,N4,N4,5-tetramethyl-N2-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 436587
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(ncc(c1N(C)C)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C15H24N6/c1-12-9-16-15(18-14(12)19(2)3)20(4)8-6-7-13-10-17-21(5)11-13/h9-11H,6-8H2,1-5H3
• InChIKey: LBQBBZNCMTWBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-[3-(1-methylpyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8407822
• LogD (pH = 7.4): 2.8447616
• Log P: 2.9380512
• 摩尔折射率: 99.7522 cm^3
• 极化性: 31.713194 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.36
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6