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

• ChemBase编号: 513571
• 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(Cc2ncncc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(Cc1ccncn1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(16-23-9-11-26-19-27-23)14-20-5-4-8-25(13-20)31-18-24(30)17-29-12-10-21-6-2-3-7-22(21)15-29/h2-9,11,13,19,24,30H,10,12,14-18H2,1H3
• InChIKey: VQTCYIBFZUXIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.078417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.974439
• LogD (pH = 7.4): 1.8976735
• Log P: 2.792077
• 摩尔折射率: 123.7224 cm^3
• 极化性: 47.846294 Å^3
• 极化表面积: 61.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.47
• 极化表面积: 61.72 Å^2