N4,N4,N6-trimethyl-N6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 445653
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(cc([nH]1)C)CN(c1cc(ncn1)N(C)C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C12H18N6/c1-9-5-10(16-15-9)7-18(4)12-6-11(17(2)3)13-8-14-12/h5-6,8H,7H2,1-4H3,(H,15,16)
• InChIKey: BDQDWJXLGPOBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-[(5-methyl-1H-pyrazol-3-yl)methyl]-4,6-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.483135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4149782
• LogD (pH = 7.4): 1.6356099
• Log P: 1.7644286
• 摩尔折射率: 75.134 cm^3
• 极化性: 26.343641 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: 1.64
• LOG S: -2.39
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4