1-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 701844
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(Cc2nccnc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(17-23-14-26-10-11-27-23)15-20-5-4-8-25(13-20)31-19-24(30)18-29-12-9-21-6-2-3-7-22(21)16-29/h2-8,10-11,13-14,24,30H,9,12,15-19H2,1H3
• InChIKey: CJDTUSONBPIXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3780082
• LogD (pH = 7.4): 1.4014663
• Log P: 2.2802427
• 摩尔折射率: 122.7443 cm^3
• 极化性: 47.8427 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.46
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9