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

• ChemBase编号: 595775
• 分子式: C27H25N5O
• 平均质量: 435.5203
• 单一同位素质量: 435.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C27H25N5O/c1-33-21-9-4-7-19(17-21)26-25-23(22-10-2-3-11-24(22)30-25)12-16-31(26)18-20-8-5-15-32(20)27-28-13-6-14-29-27/h2-11,13-15,17,26,30H,12,16,18H2,1H3
• InChIKey: VBKJHHYTRPAJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyrimidine
• 别名: 1-(3-methoxyphenyl)-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: 16.271507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3420005
• LogD (pH = 7.4): 4.944171
• Log P: 4.9611316
• 摩尔折射率: 140.4731 cm^3
• 极化性: 50.894104 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.91
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4