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

• ChemBase编号: 768641
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(c2c(c1)cccc2)CCCNc1nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(NCCCn2ncc3c2cccc3)cc(n1)C1CCCNC1
• InChI: InChI=1S/C20H26N6/c1-15-24-18(16-7-4-9-21-13-16)12-20(25-15)22-10-5-11-26-19-8-3-2-6-17(19)14-23-26/h2-3,6,8,12,14,16,21H,4-5,7,9-11,13H2,1H3,(H,22,24,25)
• InChIKey: DUVUYYGGGIWKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0584127
• LogD (pH = 7.4): 0.1353272
• Log P: 2.406415
• 摩尔折射率: 116.9086 cm^3
• 极化性: 40.73491 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.51
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6