N4-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 374164
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1n(c2c(c1CNc1nc(ncc1C)N)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(N)ncc1C)nn2C
• InChI: InChI=1S/C15H18N6/c1-9-4-5-13-11(6-9)12(20-21(13)3)8-17-14-10(2)7-18-15(16)19-14/h4-7H,8H2,1-3H3,(H3,16,17,18,19)
• InChIKey: KQIRLLVVVXRAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1,5-dimethylindazol-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.579248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98177254
• LogD (pH = 7.4): 2.0577464
• Log P: 2.246357
• 摩尔折射率: 97.2799 cm^3
• 极化性: 31.85006 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.8
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3