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

• ChemBase编号: 645575
• 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(COc1c(CN(Cc2nccnc2)C)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1cnccn1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(17-23-14-26-11-12-27-23)15-22-8-4-5-9-25(22)31-19-24(30)18-29-13-10-20-6-2-3-7-21(20)16-29/h2-9,11-12,14,24,30H,10,13,15-19H2,1H3
• InChIKey: SBTIFKFEZTYDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9540115
• LogD (pH = 7.4): 1.4483806
• Log P: 2.2802427
• 摩尔折射率: 122.7443 cm^3
• 极化性: 47.842915 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: -2.42
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9