5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 218744
• 分子式: C15H13ClN4O3
• 平均质量: 332.74172
• 单一同位素质量: 332.06761798
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H13ClN4O3/c16-6-1-2-9-8(5-6)7-3-4-17-12(11(7)18-9)10-13(21)19-15(23)20-14(10)22/h1-2,5,12,17-18H,3-4H2,(H3,19,20,21,22,23)
• InChIKey: IEIZHXLAKLAQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,3-dihydropyrimidine-2,4-dione

登记号

• PubChem SID: 164274654
• PubChem CID: 16408694

理论计算性质

• Acid pKa: 5.8714933
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.6170461
• LogD (pH = 7.4): -0.24589415
• Log P: -0.18755735
• 摩尔折射率: 93.1729 cm^3
• 极化性: 33.10727 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 1
• 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