1-butyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 193107
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C19H25N3O5/c1-4-5-8-22-18(24)15(17(23)21-19(22)25)16-12-10-14(27-3)13(26-2)9-11(12)6-7-20-16/h9-10,16,20,24H,4-8H2,1-3H3,(H,21,23,25)
• InChIKey: ZLTABAKTWJBMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-butyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249017
• PubChem CID: 3846404

理论计算性质

• Acid pKa: 6.079461
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.10951342
• LogD (pH = 7.4): 0.44084018
• Log P: 0.46959448
• 摩尔折射率: 109.1008 cm^3
• 极化性: 38.4538 Å^3
• 极化表面积: 100.13 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: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds