1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 455766
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C21H27N5O/c1-3-18-14(2)17-12-15(4-5-19(17)24-18)13-23-21-22-9-6-20(25-21)26-10-7-16(27)8-11-26/h4-6,9,12,16,24,27H,3,7-8,10-11,13H2,1-2H3,(H,22,23,25)
• InChIKey: ZEZAQVWATAELOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• 摩尔折射率: 111.7425 cm^3
• 极化性: 41.921654 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.653813
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0508442
• LogD (pH = 7.4): 3.120467
• Log P: 3.2806008

Provided by Chembridge

• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.08