6-amino-1-[2-(1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 122397
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2/c15-12-7-13(19)17-14(20)18(12)6-5-9-8-16-11-4-2-1-3-10(9)11/h1-4,7-8,16H,5-6,15H2,(H,17,19,20)
• InChIKey: HRKSCMPJNSLMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[2-(1H-indol-3-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-(2-(1H-indol-3-yl)ethyl)-6-aminopyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162216750
• PubChem CID: 4910720

理论计算性质

• Acid pKa: 9.668328
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9772572
• LogD (pH = 7.4): 0.97675097
• Log P: 0.97908205
• 摩尔折射率: 84.2561 cm^3
• 极化性: 29.157265 Å^3
• 极化表面积: 91.22 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