2-(methoxymethyl)-5-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazol-2-yl]pyrimidine

• ChemBase编号: 450682
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(c2cnc(nc2)COC)ncc1)c1c2c(ccc1)CCCC2
• Canonical SMILES: COCc1ncc(cn1)c1nccn1c1cccc2c1CCCC2
• InChI: InChI=1S/C19H20N4O/c1-24-13-18-21-11-15(12-22-18)19-20-9-10-23(19)17-8-4-6-14-5-2-3-7-16(14)17/h4,6,8-12H,2-3,5,7,13H2,1H3
• InChIKey: GSVDACIQPSNDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazol-2-yl]pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)imidazol-2-yl]pyrimidine
• 别名: 2-(methoxymethyl)-5-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2533526
• LogD (pH = 7.4): 3.4735336
• Log P: 3.47739
• 摩尔折射率: 114.3323 cm^3
• 极化性: 36.769653 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.14
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4