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

• ChemBase编号: 509009
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12n(ncc1CN1Cc3c([nH]c4c3cc(cc4)OC)CC1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H23N5O/c1-13-8-14(2)26-21(23-13)15(10-22-26)11-25-7-6-20-18(12-25)17-9-16(27-3)4-5-19(17)24-20/h4-5,8-10,24H,6-7,11-12H2,1-3H3
• InChIKey: UWIFIFCVWJCADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.239298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4540569
• LogD (pH = 7.4): 2.288442
• Log P: 2.322053
• 摩尔折射率: 117.5173 cm^3
• 极化性: 41.317307 Å^3
• 极化表面积: 58.45 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: 2.35
• LOG S: -3.94
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 3