2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 356359
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCN(Cc3c(OC(C(=O)O)C)cccc3)CCC2)ncccn1
• Canonical SMILES: CC(C(=O)O)Oc1ccccc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O3/c1-15(18(24)25)26-17-7-3-2-6-16(17)14-22-10-5-11-23(13-12-22)19-20-8-4-9-21-19/h2-4,6-9,15H,5,10-14H2,1H3,(H,24,25)
• InChIKey: ZWUXTRHMACVYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-{2-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5922916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3698212
• LogD (pH = 7.4): -0.44967687
• Log P: -0.36942747
• 摩尔折射率: 99.6667 cm^3
• 极化性: 37.83949 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.83
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6