6-(2-hydroxy-5-methoxyphenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790673
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCCC2)ccc1)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1)O
• InChI: InChI=1S/C22H23N3O3/c1-28-17-7-8-20(26)18(12-17)19-13-21(27)24-22(23-19)16-6-4-5-15(11-16)14-25-9-2-3-10-25/h4-8,11-13,26H,2-3,9-10,14H2,1H3,(H,23,24,27)
• InChIKey: OTWZQYDXCHJAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxy-5-methoxyphenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-hydroxy-5-methoxyphenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-hydroxy-5-methoxyphenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.083284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6184327
• LogD (pH = 7.4): 1.0025167
• Log P: 1.8419249
• 摩尔折射率: 110.2311 cm^3
• 极化性: 41.42653 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.51
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5