(2-{2-[2-(4-methoxyphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 509814
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)CCN(C)C)c1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H21N5O/c1-22(2)10-11-23-9-8-19-18(23)15-12-20-17(21-13-15)14-4-6-16(24-3)7-5-14/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: XHRVVAKKMKSTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[2-(4-methoxyphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[2-(4-methoxyphenyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[2-(4-methoxyphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3413278
• LogD (pH = 7.4): 0.55095017
• Log P: 2.333849
• 摩尔折射率: 115.5688 cm^3
• 极化性: 37.246944 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: 1.92
• LOG S: -2.19
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6