5-bromo-1,3-dimethyl-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 228249
• 分子式: C18H21BrN4O3
• 平均质量: 421.28834
• 单一同位素质量: 420.07970255
• SMILES: n1(c(=O)n(c(c(c1=O)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)C
• Canonical SMILES: O=c1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c(c(=O)n1C)Br
• InChI: InChI=1S/C18H21BrN4O3/c1-20-14(16(19)17(25)21(2)18(20)26)10-22-7-11-6-12(9-22)13-4-3-5-15(24)23(13)8-11/h3-5,11-12H,6-10H2,1-2H3
• InChIKey: ZXJNENROZSZZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1,3-dimethyl-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-bromo-1,3-dimethyl-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}pyrimidine-2,4-dione

登记号

• PubChem SID: 164284159
• PubChem CID: 71755363

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.505614
• LogD (pH = 7.4): -0.01719908
• Log P: 0.19448887
• 摩尔折射率: 104.6965 cm^3
• 极化性: 38.214436 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 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