N-[2-(1H-indol-3-yl)ethyl]-3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanamide

• ChemBase编号: 226583
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O3/c1-25-17-16(18(27)24-19(25)28)22-14(23-17)6-7-15(26)20-9-8-11-10-21-13-5-3-2-4-12(11)13/h2-5,10,21H,6-9H2,1H3,(H,20,26)(H,22,23)(H,24,27,28)
• InChIKey: GGPKTSNLTKASRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(3-methyl-2,6-dioxo-1,7-dihydropurin-8-yl)propanamide

登记号

• PubChem SID: 164282493
• PubChem CID: 47801704

理论计算性质

• Acid pKa: 7.4419613
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.47923055
• LogD (pH = 7.4): 0.2486926
• Log P: 0.48355952
• 摩尔折射率: 102.5448 cm^3
• 极化性: 39.36771 Å^3
• 极化表面积: 122.98 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

• 分类: Derivatives & analogs of Natural Compounds