5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 843583
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)c1nccn1CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H21N5/c1-2-7-22-19(3-1)20-24-13-18(14-25-20)21-23-8-10-26(21)9-6-17-12-15-4-5-16(17)11-15/h1-5,7-8,10,13-17H,6,9,11-12H2/t15-,16+,17-/m1/s1
• InChIKey: RMOCIMNVVXELRO-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}imidazol-2-yl)-2-(pyridin-2-yl)pyrimidine
• 别名: 5-(1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.085463
• LogD (pH = 7.4): 3.462026
• Log P: 3.4706078
• 摩尔折射率: 122.7912 cm^3
• 极化性: 39.8412 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5