6-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 338677
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cc3c(n(cc3)CC)cc2)CCC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-3-25-10-8-17-11-16(6-7-20(17)25)13-24-9-4-5-18(14-24)19-12-21(26)23-15(2)22-19/h6-8,10-12,18H,3-5,9,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: BYLWTFVZYYAITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1-ethylindol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-ethyl-1H-indol-5-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.67541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0539086
• LogD (pH = 7.4): 2.8054657
• Log P: 4.102911
• 摩尔折射率: 105.1493 cm^3
• 极化性: 41.101234 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: 2.05
• LOG S: -2.5
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4