7-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 688819
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n12c(nc(cc1N1Cc3c([nH]c4c3cc(cc4)OC)CC1)C)cc(n2)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C20H21N5O/c1-12-9-20(25-19(21-12)8-13(2)23-25)24-7-6-18-16(11-24)15-10-14(26-3)4-5-17(15)22-18/h4-5,8-10,22H,6-7,11H2,1-3H3
• InChIKey: ULHVLPJWSSOVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 2-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.230898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5094218
• LogD (pH = 7.4): 2.5097952
• Log P: 2.5097997
• 摩尔折射率: 112.0983 cm^3
• 极化性: 39.07583 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.48
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 2