5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 473149
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(Cc2noc(c2)C2CC2)ccn1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C21H19N5O/c1-14-4-2-3-5-18(14)20-23-11-16(12-24-20)21-22-8-9-26(21)13-17-10-19(27-25-17)15-6-7-15/h2-5,8-12,15H,6-7,13H2,1H3
• InChIKey: HZQPLPDASZALTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}-2-(2-methylphenyl)pyrimidine
• 别名: 5-{1-[(5-cyclopropylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5656273
• LogD (pH = 7.4): 3.9291391
• Log P: 3.9372315
• 摩尔折射率: 124.0032 cm^3
• 极化性: 39.720974 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5