N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 619835
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C16H24N6/c1-10-11(2)17-16(21(3)4)18-15(10)22(5)9-14-12-7-6-8-13(12)19-20-14/h6-9H2,1-5H3,(H,19,20)
• InChIKey: QUZAKKFQIJIIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.662833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3645527
• LogD (pH = 7.4): 2.6920986
• Log P: 3.014118
• 摩尔折射率: 92.1066 cm^3
• 极化性: 32.746716 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.84
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4