methyl 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate

• ChemBase编号: 459735
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1cc(C(=O)OC)ncn1)C2
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C17H15ClN4O2/c1-24-17(23)15-7-16(20-9-19-15)22-5-4-14-12(8-22)11-6-10(18)2-3-13(11)21-14/h2-3,6-7,9,21H,4-5,8H2,1H3
• InChIKey: BFHLNFINDKUZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.7922735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.099695
• LogD (pH = 7.4): 3.1000278
• Log P: 3.100032
• 摩尔折射率: 92.9191 cm^3
• 极化性: 35.485542 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3