6-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 580559
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12ccn(c1cccc2CN1CCC(c2nc(nc(c2)O)C)CC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-3-25-12-9-18-17(5-4-6-20(18)25)14-24-10-7-16(8-11-24)19-13-21(26)23-15(2)22-19/h4-6,9,12-13,16H,3,7-8,10-11,14H2,1-2H3,(H,22,23,26)
• InChIKey: YHFQBHZNJAYCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1-ethyl-1H-indol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-ethyl-1H-indol-4-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.702769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6111473
• LogD (pH = 7.4): 2.2026749
• Log P: 3.9569712
• 摩尔折射率: 105.3033 cm^3
• 极化性: 41.102436 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.14
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4