6-{1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 581666
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cn(c2c1ccc(c2)OC)C)CN1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)cc2CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H24N4O2/c1-23-10-15(17-6-5-16(26-2)8-19(17)23)12-24-7-3-4-14(11-24)18-9-20(25)22-13-21-18/h5-6,8-10,13-14H,3-4,7,11-12H2,1-2H3,(H,21,22,25)
• InChIKey: BIYHTJLYTBAQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(6-methoxy-1-methylindol-3-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.181806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6824178
• LogD (pH = 7.4): -0.40947685
• Log P: 0.950698
• 摩尔折射率: 103.159 cm^3
• 极化性: 39.988773 Å^3
• 极化表面积: 58.86 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: 1.81
• LOG S: -3.31
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4