2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 198756
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c12n(c(=O)nc(c1)NCc1cc3c(OCO3)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5/c1-27-18-8-14-5-6-25-16(15(14)9-19(18)28-2)10-21(24-22(25)26)23-11-13-3-4-17-20(7-13)30-12-29-17/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: ZVQNAWNSVJRWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164254666
• PubChem CID: 1753432

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6338706
• LogD (pH = 7.4): 1.6338763
• Log P: 1.6338764
• 摩尔折射率: 109.9184 cm^3
• 极化性: 41.781353 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds