N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyridin-4-amine

• ChemBase编号: 215375
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccncc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2ccncc2)C)cc2c1OCO2
• InChI: InChI=1S/C17H19N3O3/c1-20-8-5-11-9-13-15(23-10-22-13)16(21-2)14(11)17(20)19-12-3-6-18-7-4-12/h3-4,6-7,9,17H,5,8,10H2,1-2H3,(H,18,19)
• InChIKey: HUQDBZGOUSLPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyridin-4-amine
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyridin-4-amine

登记号

• PubChem SID: 164271285
• PubChem CID: 16405975

理论计算性质

• Acid pKa: 19.8913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7632717
• LogD (pH = 7.4): 0.97811824
• Log P: 1.8027979
• 摩尔折射率: 87.0039 cm^3
• 极化性: 33.228394 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds