6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 209486
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC=C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C19H20N4O4/c1-3-8-23-18(25)14(17(24)22-19(23)26)16-15-11(6-7-20-16)12-9-10(27-2)4-5-13(12)21-15/h3-5,9,16,20-21,24H,1,6-8H2,2H3,(H,22,26)
• InChIKey: VRCRRFUMGFWECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(prop-2-en-1-yl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164265396
• PubChem CID: 4835559

理论计算性质

• Acid pKa: 6.1231785
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.39612296
• LogD (pH = 7.4): 0.16439223
• Log P: 0.20555554
• 摩尔折射率: 108.8907 cm^3
• 极化性: 39.00801 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4
• 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