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

• ChemBase编号: 200959
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12n(c(=O)nc(c1)NCCc1ccccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCc2ccccc2)nc1=O
• InChI: InChI=1S/C22H23N3O3/c1-27-19-12-16-9-11-25-18(17(16)13-20(19)28-2)14-21(24-22(25)26)23-10-8-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,24,26)
• InChIKey: DGCBILVGELMKHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256869
• PubChem CID: 1806055

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2992854
• LogD (pH = 7.4): 2.299304
• Log P: 2.2993042
• 摩尔折射率: 108.9065 cm^3
• 极化性: 41.05178 Å^3
• 极化表面积: 63.16 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds