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

• ChemBase编号: 655286
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H21N5O/c1-28-16-5-6-19-17(10-16)18-14-27(9-7-20(18)26-19)13-15-11-24-22(25-12-15)21-4-2-3-8-23-21/h2-6,8,10-12,26H,7,9,13-14H2,1H3
• InChIKey: RFUGAXFNHVKADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• 别名: 8-methoxy-2-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8610656
• LogD (pH = 7.4): 2.7944067
• Log P: 2.8386154
• 摩尔折射率: 119.607 cm^3
• 极化性: 43.36325 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.91
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4