diethyl(2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 405131
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n(ccn1)CCN(CC)CC)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CCN(CCn1ccnc1c1cnc(nc1)c1ccccn1)CC
• InChI: InChI=1S/C18H22N6/c1-3-23(4-2)11-12-24-10-9-20-18(24)15-13-21-17(22-14-15)16-7-5-6-8-19-16/h5-10,13-14H,3-4,11-12H2,1-2H3
• InChIKey: JYSJKVNIFBJGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl(2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: diethyl(2-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-diethyl-2-[2-(2-pyridin-2-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4689344
• LogD (pH = 7.4): 0.07352335
• Log P: 2.3828473
• 摩尔折射率: 116.0739 cm^3
• 极化性: 37.536835 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7