1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one

• ChemBase编号: 181827
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: n1(c(c(c(=O)nc1SC)C1c2cc(c(cc2CCN1)OC)OC)O)C(=O)C
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(=O)nc(n(c1O)C(=O)C)SC
• InChI: InChI=1S/C18H21N3O5S/c1-9(22)21-17(24)14(16(23)20-18(21)27-4)15-11-8-13(26-3)12(25-2)7-10(11)5-6-19-15/h7-8,15,19,24H,5-6H2,1-4H3
• InChIKey: OEWNKRANISCFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one
• IUPAC传统名: 1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)pyrimidin-4-one

登记号

• PubChem SID: 164237737
• PubChem CID: 42648512

理论计算性质

• Acid pKa: 4.9467974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63180375
• LogD (pH = 7.4): -0.67405945
• Log P: -0.5709152
• 摩尔折射率: 110.9961 cm^3
• 极化性: 39.3094 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds