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

• ChemBase编号: 828255
• 分子式: C27H25N5
• 平均质量: 419.5209
• 单一同位素质量: 419.21099583
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C27H25N5/c1-19-8-2-3-10-21(19)26-25-23(22-11-4-5-12-24(22)30-25)13-17-31(26)18-20-9-6-16-32(20)27-28-14-7-15-29-27/h2-12,14-16,26,30H,13,17-18H2,1H3
• InChIKey: YUCZJYXPDBNCMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5043383
• LogD (pH = 7.4): 5.568885
• Log P: 5.632224
• 摩尔折射率: 139.0511 cm^3
• 极化性: 50.18048 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.27
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4