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

• ChemBase编号: 385453
• 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)C1CNCCC1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1cc(nc(n1)C)C1CCCNC1)nn2C
• InChI: InChI=1S/C20H26N6/c1-13-6-7-19-16(9-13)18(25-26(19)3)12-22-20-10-17(23-14(2)24-20)15-5-4-8-21-11-15/h6-7,9-10,15,21H,4-5,8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: BBMXCELVFRVEQA-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-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.65356207
• Log P: 2.9233902
• 摩尔折射率: 117.0858 cm^3
• 极化性: 40.652138 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
• Acid pKa: 17.963633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5258304

Provided by Chembridge

• Log P: 2.86
• LOG S: -3.19
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2