N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 411265
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1n(c2c(c1CNc1ncnc(c1)OC)cc(cc2)C)C
• Canonical SMILES: COc1ncnc(c1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C15H17N5O/c1-10-4-5-13-11(6-10)12(19-20(13)2)8-16-14-7-15(21-3)18-9-17-14/h4-7,9H,8H2,1-3H3,(H,16,17,18)
• InChIKey: HFVQBBKIZFRMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-6-methoxypyrimidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.880737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2355886
• LogD (pH = 7.4): 2.3186898
• Log P: 2.3198617
• 摩尔折射率: 94.369 cm^3
• 极化性: 31.461721 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.74
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4