(2,2-dimethyl-3-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 525336
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(n(CC(CN(C)C)(C)C)ccn1)c1cnc(nc1)c1sccc1
• Canonical SMILES: CN(CC(Cn1ccnc1c1cnc(nc1)c1cccs1)(C)C)C
• InChI: InChI=1S/C18H23N5S/c1-18(2,12-22(3)4)13-23-8-7-19-17(23)14-10-20-16(21-11-14)15-6-5-9-24-15/h5-11H,12-13H2,1-4H3
• InChIKey: OTARUKIJDHRNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-3-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (2,2-dimethyl-3-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (2,2-dimethyl-3-{2-[2-(2-thienyl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6614004
• LogD (pH = 7.4): 0.97283447
• Log P: 3.2589173
• 摩尔折射率: 119.6202 cm^3
• 极化性: 38.921883 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6