2-cyclohexyl-5-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]pyrimidine

• ChemBase编号: 462580
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(c2cnc(cc2)OC)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H21N5O/c1-25-17-8-7-16(13-21-17)24-10-9-20-19(24)15-11-22-18(23-12-15)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3
• InChIKey: JAGNEWYFZQLXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-[1-(6-methoxypyridin-3-yl)imidazol-2-yl]pyrimidine
• 别名: 2-cyclohexyl-5-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2690005
• LogD (pH = 7.4): 3.5054994
• Log P: 3.5097406
• 摩尔折射率: 116.2187 cm^3
• 极化性: 37.771168 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.94
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4