2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

• ChemBase编号: 492365
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ccn1)CCC1N(CCC1)C)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-24-13-2-4-17(24)9-14-25-15-12-21-19(25)16-5-7-18(8-6-16)26-20-22-10-3-11-23-20/h3,5-8,10-12,15,17H,2,4,9,13-14H2,1H3
• InChIKey: ZHATWUXFTAQEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}phenoxy)pyrimidine
• 别名: 2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0338433
• LogD (pH = 7.4): 0.38184363
• Log P: 2.9029539
• 摩尔折射率: 111.9579 cm^3
• 极化性: 39.56517 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.67
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6