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

• ChemBase编号: 841567
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CC(CC2)(C)C)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCC(C1)(C)C)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)17-11-18(24)22-19(21-17)16-8-6-5-7-15(16)12-23-10-9-20(3,4)13-23/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,22,24)
• InChIKey: GOIQZOQOVCXHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.812694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22992945
• LogD (pH = 7.4): 1.7017355
• Log P: 2.8652384
• 摩尔折射率: 99.7883 cm^3
• 极化性: 37.869057 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.51
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4