N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 839254
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(c2c(c1CNc1nc(nc(c1)C1CCNCC1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1cc(nc(n1)C)C1CCNCC1)nn2C
• InChI: InChI=1S/C20H26N6/c1-13-4-5-19-16(10-13)18(25-26(19)3)12-22-20-11-17(23-14(2)24-20)15-6-8-21-9-7-15/h4-5,10-11,15,21H,6-9,12H2,1-3H3,(H,22,23,24)
• InChIKey: HVKBIQRFIFUISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.990685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6837961
• LogD (pH = 7.4): 0.27902383
• Log P: 2.7774506
• 摩尔折射率: 117.2398 cm^3
• 极化性: 40.65252 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.7
• LOG S: -3.05
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4