4,6-dimethyl-2-{[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase编号: 525266
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c2n(Cc3nc(cc(n3)C)C)ccn2)oc2c(c1C)cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1ccnc1c1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H18N4O/c1-12-10-13(2)22-17(21-12)11-23-9-8-20-19(23)18-14(3)15-6-4-5-7-16(15)24-18/h4-10H,11H2,1-3H3
• InChIKey: PFVRHTFLQLMABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]methyl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]methyl}pyrimidine
• 别名: 4,6-dimethyl-2-{[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3361194
• LogD (pH = 7.4): 3.4209042
• Log P: 3.4221058
• 摩尔折射率: 102.7415 cm^3
• 极化性: 36.68021 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.95
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3