5-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 677158
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: n1c(c(n(c1)CCC1Oc2c(OC1)cccc2)c1cnc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)c1n(CCC2COc3c(O2)cccc3)cnc1c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c24-23-25-12-17(13-26-23)22-21(16-6-2-1-3-7-16)27-15-28(22)11-10-18-14-29-19-8-4-5-9-20(19)30-18/h1-9,12-13,15,18H,10-11,14H2,(H2,24,25,26)
• InChIKey: FFBBWTDYMJTXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-phenylimidazol-4-yl}pyrimidin-2-amine
• 别名: 5-{1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.592096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8770268
• LogD (pH = 7.4): 3.0370991
• Log P: 3.039684
• 摩尔折射率: 114.5801 cm^3
• 极化性: 45.924786 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.91
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5