N2,N4,N4,5-tetramethyl-N2-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 843926
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C12H18N6/c1-9-7-13-12(15-11(9)17(2)3)18(4)8-10-5-6-14-16-10/h5-7H,8H2,1-4H3,(H,14,16)
• InChIKey: BZUKBZQMBNUDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4,N4,5-tetramethyl-N2-(2H-pyrazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~,N~4~,5-tetramethyl-N~2~-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.973963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93892705
• LogD (pH = 7.4): 1.9190962
• Log P: 2.0011463
• 摩尔折射率: 75.0577 cm^3
• 极化性: 26.34974 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: 1.87
• LOG S: -2.59
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4