6-{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 399646
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c([nH]c2c1cccc2C)C)CN1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2C
• InChI: InChI=1S/C21H26N4O/c1-13-5-4-6-17-18(14(2)22-21(13)17)12-25-9-7-16(8-10-25)19-11-20(26)24-15(3)23-19/h4-6,11,16,22H,7-10,12H2,1-3H3,(H,23,24,26)
• InChIKey: LJOJHZICERDBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.162896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.065984
• LogD (pH = 7.4): 0.059372682
• Log P: 1.6025817
• 摩尔折射率: 106.5793 cm^3
• 极化性: 41.103127 Å^3
• 极化表面积: 60.49 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.96
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3