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

• ChemBase编号: 198464
• 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)NC(c1ccccc1)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NC(c2ccccc2)C)nc1=O
• InChI: InChI=1S/C22H23N3O3/c1-14(15-7-5-4-6-8-15)23-21-13-18-17-12-20(28-3)19(27-2)11-16(17)9-10-25(18)22(26)24-21/h4-8,11-14H,9-10H2,1-3H3,(H,23,24,26)
• InChIKey: HQEBDFUASOJPSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254374
• PubChem CID: 3740662

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4272037
• LogD (pH = 7.4): 2.4272177
• Log P: 2.427218
• 摩尔折射率: 108.5703 cm^3
• 极化性: 41.125465 Å^3
• 极化表面积: 63.16 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 (3:1)
• 分类: Rare Derivatives of Natural Compounds