6-[1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 691727
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1ncnc(c1)O)c(n2C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-20(16-10-15(28-3)4-5-18(16)24(13)2)21(27)25-8-6-14(7-9-25)17-11-19(26)23-12-22-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,22,23,26)
• InChIKey: OXXIPXSVMTYFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-methoxy-1,2-dimethylindole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4040177
• LogD (pH = 7.4): 2.4040003
• Log P: 2.4040205
• 摩尔折射率: 107.8723 cm^3
• 极化性: 41.297787 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3