4-(pyrazin-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol

• ChemBase编号: 677070
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(c2nccnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1CN1CCc2c(C1)[nH]c1c2cccc1)c1cnccn1
• InChI: InChI=1S/C22H20N4O/c27-22-6-5-15(20-12-23-8-9-24-20)11-16(22)13-26-10-7-18-17-3-1-2-4-19(17)25-21(18)14-26/h1-6,8-9,11-12,25,27H,7,10,13-14H2
• InChIKey: WBJDTZGCGIQVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrazin-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol
• IUPAC传统名: 4-(pyrazin-2-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}phenol
• 别名: 4-(2-pyrazinyl)-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.269291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2710849
• LogD (pH = 7.4): 2.6713688
• Log P: 2.6689818
• 摩尔折射率: 105.9182 cm^3
• 极化性: 43.067913 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.79
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3