5-{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: 656292
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H13ClN4O3/c17-11-3-1-2-8-10-7-21(5-4-12(10)19-13(8)11)15(23)9-6-18-16(24)20-14(9)22/h1-3,6,19H,4-5,7H2,(H2,18,20,22,24)
• InChIKey: UAQDUWOACMZVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{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: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(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: 8.740962
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5305831
• LogD (pH = 7.4): 0.51168656
• Log P: 0.53082955
• 摩尔折射率: 87.4606 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