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

• ChemBase编号: 383146
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H13ClN4O3/c17-10-3-1-2-8-9-7-21(5-4-11(9)18-14(8)10)15(23)12-6-13(22)20-16(24)19-12/h1-3,6,18H,4-5,7H2,(H2,19,20,22,24)
• InChIKey: XUDSSUHMQOCFNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813165
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.571004
• LogD (pH = 7.4): 0.55494636
• Log P: 0.57121295
• 摩尔折射率: 88.6916 cm^3
• 极化性: 34.11477 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: 1.37
• LOG S: -2.88
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 1