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

• ChemBase编号: 200132
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12n(c(=O)nc(c1)NCCCC(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCC(C)C)nc1=O
• InChI: InChI=1S/C20H27N3O3/c1-13(2)6-5-8-21-19-12-16-15-11-18(26-4)17(25-3)10-14(15)7-9-23(16)20(24)22-19/h10-13H,5-9H2,1-4H3,(H,21,22,24)
• InChIKey: JOMRUOOIJLHZFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256042
• PubChem CID: 1805151

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3416345
• LogD (pH = 7.4): 2.3416564
• Log P: 2.3416567
• 摩尔折射率: 102.5621 cm^3
• 极化性: 38.90361 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds