2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-5-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 193181
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(C)C)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C21H27N3O5S/c1-11(2)18-19(26)22-21(23-20(18)27)30-10-17(25)24-7-6-13-8-15(28-4)16(29-5)9-14(13)12(24)3/h8-9,11-12H,6-7,10H2,1-5H3,(H2,22,23,26,27)/t12-/m0/s1
• InChIKey: LHSZFVYRERBVND-LBPRGKRZSA-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-5-(propan-2-yl)-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-5-isopropyl-3H-pyrimidin-4-one

登记号

• PubChem SID: 164249091
• PubChem CID: 6574716

理论计算性质

• Acid pKa: 7.663949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7976434
• LogD (pH = 7.4): 2.6118515
• Log P: 2.8006096
• 摩尔折射率: 125.1694 cm^3
• 极化性: 44.50499 Å^3
• 极化表面积: 100.46 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds