1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1H-indol-6-ylmethyl)piperidin-4-amine

• ChemBase编号: 375844
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C21H27N5/c1-3-17-14-23-15(2)25-21(17)26-10-7-19(8-11-26)24-13-16-4-5-18-6-9-22-20(18)12-16/h4-6,9,12,14,19,22,24H,3,7-8,10-11,13H2,1-2H3
• InChIKey: SHBHSJUHFSMYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1H-indol-6-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1H-indol-6-ylmethyl)piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(1H-indol-6-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.347221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19977327
• LogD (pH = 7.4): 1.4238876
• Log P: 3.7747953
• 摩尔折射率: 107.5865 cm^3
• 极化性: 41.733032 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5