6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 336427
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1[nH]c(c2c1CCCC2)CCNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H26N6/c1-2-6-15-14(5-1)16(24-23-15)7-9-20-18-10-17(21-12-22-18)13-4-3-8-19-11-13/h10,12-13,19H,1-9,11H2,(H,23,24)(H,20,21,22)
• InChIKey: FJZJQFAMNJWHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(piperidin-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-piperidin-3-yl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.168348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3687806
• LogD (pH = 7.4): -0.3871625
• Log P: 1.8426148
• 摩尔折射率: 98.2 cm^3
• 极化性: 36.084866 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -2.22
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5