N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 430085
• 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(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H24N6/c1-10-11(2)17-16(21(3)4)18-15(10)22(5)9-13-8-14(20-19-13)12-6-7-12/h8,12H,6-7,9H2,1-5H3,(H,19,20)
• InChIKey: MEMKHVOYQLWGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.068523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2696401
• LogD (pH = 7.4): 2.5966158
• Log P: 2.9173179
• 摩尔折射率: 91.5926 cm^3
• 极化性: 32.82473 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.03
• LOG S: -3.98
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5