6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 351020
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H14N4O3/c21-14-7-13(18-16(23)19-14)15(22)20-6-5-12-10(8-20)9-3-1-2-4-11(9)17-12/h1-4,7,17H,5-6,8H2,(H2,18,19,21,23)
• InChIKey: BMFHXEWTIJLSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813166
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.033040702
• LogD (pH = 7.4): -0.049098283
• Log P: -0.03283171
• 摩尔折射率: 83.8868 cm^3
• 极化性: 32.193867 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.0
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 1