6-amino-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 119772
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C15H16N4O3/c1-22-10-2-3-12-11(6-10)9(8-17-12)4-5-19-13(16)7-14(20)18-15(19)21/h2-3,6-8,17H,4-5,16H2,1H3,(H,18,20,21)
• InChIKey: ZXMAHGZEAHKOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(2-(5-methoxy-1H-indol-3-yl)ethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162107907
• PubChem CID: 4904920

理论计算性质

• Acid pKa: 9.668328
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8195859
• LogD (pH = 7.4): 0.81907976
• Log P: 0.8214108
• 摩尔折射率: 90.7193 cm^3
• 极化性: 31.681337 Å^3
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true