5-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 708295
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: n1(c(c2cnc(nc2)c2ncccc2)ncc1)Cc1n(C2CC2)cnc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)c1nccn1Cc1cncn1C1CC1
• InChI: InChI=1S/C19H17N7/c1-2-6-21-17(3-1)18-23-9-14(10-24-18)19-22-7-8-25(19)12-16-11-20-13-26(16)15-4-5-15/h1-3,6-11,13,15H,4-5,12H2
• InChIKey: OUOPBXYOBGDVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[(3-cyclopropylimidazol-4-yl)methyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77062047
• LogD (pH = 7.4): 1.6752545
• Log P: 1.7694615
• 摩尔折射率: 118.1104 cm^3
• 极化性: 37.901535 Å^3
• 极化表面积: 74.31 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: 0.23
• LOG S: -3.21
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5