2-[1,3-dimethyl-2,6-dioxo-8-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]acetic acid

• ChemBase编号: 223836
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(n(c(n1)N1Cc3c(CC1)cccc3)CC(=O)O)c(=O)n(c(=O)n2C)C
• Canonical SMILES: OC(=O)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O4/c1-20-15-14(16(26)21(2)18(20)27)23(10-13(24)25)17(19-15)22-8-7-11-5-3-4-6-12(11)9-22/h3-6H,7-10H2,1-2H3,(H,24,25)
• InChIKey: QAEULWKCMTTWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1,3-dimethyl-2,6-dioxo-8-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3,6,7-tetrahydro-1H-purin-7-yl]acetic acid
• IUPAC传统名: [8-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid

登记号

• PubChem SID: 164279746
• PubChem CID: 42109339

理论计算性质

• Acid pKa: 3.6573844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35100052
• LogD (pH = 7.4): -1.833159
• Log P: 1.4889932
• 摩尔折射率: 97.7399 cm^3
• 极化性: 35.740158 Å^3
• 极化表面积: 98.98 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