2-methyl-4-(piperidin-3-yl)-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidine

• ChemBase编号: 580159
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c([nH]c3c2cccc3)CCN(c2nc(nc(c2)C2CNCCC2)C)C1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H25N5/c1-14-23-20(15-5-4-9-22-12-15)11-21(24-14)26-10-8-19-17(13-26)16-6-2-3-7-18(16)25-19/h2-3,6-7,11,15,22,25H,4-5,8-10,12-13H2,1H3
• InChIKey: KZFVMDUOZYTTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.907616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.122077495
• LogD (pH = 7.4): 1.0312456
• Log P: 3.2977095
• 摩尔折射率: 105.9545 cm^3
• 极化性: 40.909348 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2