5-{1-[2-(oxan-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 762520
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(ccn1)CCC1OCCCC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: C1CCC(OC1)CCn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H20N4OS/c1-2-10-23-15(4-1)6-8-22-9-7-19-18(22)14-12-20-17(21-13-14)16-5-3-11-24-16/h3,5,7,9,11-13,15H,1-2,4,6,8,10H2
• InChIKey: FPCWXRLXZDKQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(oxan-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(oxan-2-yl)ethyl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{1-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-imidazol-2-yl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5907779
• LogD (pH = 7.4): 2.970023
• Log P: 2.9787092
• 摩尔折射率: 115.6975 cm^3
• 极化性: 37.34757 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5