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

• ChemBase编号: 328696
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H22N4O3/c1-12-15-9-14(27-2)3-4-16(15)23-19(12)20(26)24-7-5-13(6-8-24)17-10-18(25)22-11-21-17/h3-4,9-11,13,23H,5-8H2,1-2H3,(H,21,22,25)
• InChIKey: BAJSUPPNXOVKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4142027
• LogD (pH = 7.4): 2.4141853
• Log P: 2.4142058
• 摩尔折射率: 102.7446 cm^3
• 极化性: 39.539455 Å^3
• 极化表面积: 91.34 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: 2
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3