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

• ChemBase编号: 528519
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(CC(COc2c(cc(CN(Cc3ncncc3)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(Cc1ccncn1)C
• InChI: InChI=1S/C23H34N4O3/c1-26(15-20-9-10-24-18-25-20)14-19-7-8-22(23(13-19)29-2)30-17-21(28)16-27-11-5-3-4-6-12-27/h7-10,13,18,21,28H,3-6,11-12,14-17H2,1-2H3
• InChIKey: DKYVKVSUZLXKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(1-azepanyl)-3-(2-methoxy-4-{[methyl(4-pyrimidinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079024
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1920307
• LogD (pH = 7.4): 0.32613403
• Log P: 2.164979
• 摩尔折射率: 119.0064 cm^3
• 极化性: 46.363995 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.77
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9