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

• ChemBase编号: 373616
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NC(Cc1[nH]nc(c1)C)C)C)N(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6/c1-9-8-15-14(17-13(9)20(4)5)16-10(2)6-12-7-11(3)18-19-12/h7-8,10H,6H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: SQZGZPMVDYEPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.123671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8088523
• LogD (pH = 7.4): 1.853964
• Log P: 1.9737855
• 摩尔折射率: 84.6986 cm^3
• 极化性: 29.872606 Å^3
• 极化表面积: 69.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.29
• 极化表面积: 69.73 Å^2