2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 195128
• 分子式: C25H27N3O6S
• 平均质量: 497.56338
• 单一同位素质量: 497.1620566
• SMILES: n1(c(nc(cc1=O)O)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)cc(=O)n1c1ccccc1OC
• InChI: InChI=1S/C25H27N3O6S/c1-15-17-12-21(34-4)20(33-3)11-16(17)9-10-27(15)24(31)14-35-25-26-22(29)13-23(30)28(25)18-7-5-6-8-19(18)32-2/h5-8,11-13,15,29H,9-10,14H2,1-4H3/t15-/m0/s1
• InChIKey: XMNAEFYCUXQAQH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3-(2-methoxyphenyl)pyrimidin-4-one

登记号

• PubChem SID: 164251038
• PubChem CID: 6575580

理论计算性质

• Acid pKa: 7.2645288
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3900313
• LogD (pH = 7.4): 3.0235832
• Log P: 3.3974345
• 摩尔折射率: 142.8002 cm^3
• 极化性: 51.077793 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds