6-hydroxy-1,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 194894
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CC1c2c(CCN1)cccc2)O)C
• Canonical SMILES: O=C(c1c(O)n(C)c(=O)n(c1=O)C)CC1NCCc2c1cccc2
• InChI: InChI=1S/C17H19N3O4/c1-19-15(22)14(16(23)20(2)17(19)24)13(21)9-12-11-6-4-3-5-10(11)7-8-18-12/h3-6,12,18,22H,7-9H2,1-2H3
• InChIKey: XOMMDQBMIZAHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-1,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidine-2,4-dione

登记号

• PubChem SID: 164250804
• PubChem CID: 54676016

理论计算性质

• Acid pKa: 6.203856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6571728
• LogD (pH = 7.4): -1.1008366
• Log P: -1.1164972
• 摩尔折射率: 97.0927 cm^3
• 极化性: 33.483547 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds