2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 764855
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CC(CC2)(CC)CC)cccc1
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-5-22(6-2)11-12-25(15-22)14-17-9-7-8-10-18(17)21-23-19(16(3)4)13-20(26)24-21/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3,(H,23,24,26)
• InChIKey: DJDCBJXQPNNXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-isopropyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.920152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.018787
• LogD (pH = 7.4): 2.263156
• Log P: 3.510229
• 摩尔折射率: 108.9903 cm^3
• 极化性: 41.55908 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6