2-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 333649
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(C2CN(c3ncccn3)CCC2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: C1CN(CC(C1)n1ccnc1c1ccc(o1)c1n[nH]cc1)c1ncccn1
• InChI: InChI=1S/C19H19N7O/c1-3-14(13-25(11-1)19-21-7-2-8-22-19)26-12-10-20-18(26)17-5-4-16(27-17)15-6-9-23-24-15/h2,4-10,12,14H,1,3,11,13H2,(H,23,24)
• InChIKey: DUPRBWWMQDHZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(3-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(3-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.106879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4688623
• LogD (pH = 7.4): 2.5501764
• Log P: 2.5513344
• 摩尔折射率: 112.0702 cm^3
• 极化性: 39.40026 Å^3
• 极化表面积: 88.66 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: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4