2-methyl-4-(piperidin-4-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidine

• ChemBase编号: 564548
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc(nc(c1)C1CCNCC1)C)C2
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H25N5/c1-14-23-19(15-6-9-22-10-7-15)12-21(24-14)26-11-8-17-16-4-2-3-5-18(16)25-20(17)13-26/h2-5,12,15,22,25H,6-11,13H2,1H3
• InChIKey: GCMXQBMYKYQNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperidin-4-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-(piperidin-4-yl)-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidine
• 别名: 2-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.433653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07730814
• LogD (pH = 7.4): 0.85576695
• Log P: 3.353014
• 摩尔折射率: 105.9981 cm^3
• 极化性: 40.911503 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: 2.36
• LOG S: -2.74
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2