2-methoxy-5-{1-[(3-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 790274
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(c(c2cnc(nc2)OC)ncc1)Cc1ncccc1C
• Canonical SMILES: COc1ncc(cn1)c1nccn1Cc1ncccc1C
• InChI: InChI=1S/C15H15N5O/c1-11-4-3-5-16-13(11)10-20-7-6-17-14(20)12-8-18-15(21-2)19-9-12/h3-9H,10H2,1-2H3
• InChIKey: CESOBNITIDMIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[(3-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[(3-methylpyridin-2-yl)methyl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[(3-methylpyridin-2-yl)methyl]-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): 1.1855946
• LogD (pH = 7.4): 1.7897081
• Log P: 1.8025205
• 摩尔折射率: 89.0593 cm^3
• 极化性: 30.372725 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: 0.79
• LOG S: -0.63
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4