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

• ChemBase编号: 743497
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-18-16(9-13)10-19(24(18)3)21(27)25-8-4-5-15(12-25)17-11-20(26)23-14(2)22-17/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,22,23,26)
• InChIKey: NTVJDVIUMQOUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4454153
• LogD (pH = 7.4): 3.4454157
• Log P: 3.4454267
• 摩尔折射率: 105.6485 cm^3
• 极化性: 40.54646 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2