N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 527656
• 分子式: C25H27N7O
• 平均质量: 441.52818
• 单一同位素质量: 441.22770852
• SMILES: n1(c(CN2CC(C(=O)Nc3ccc(n4c(ncc4)C)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1ncccn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H27N7O/c1-19-26-13-16-31(19)22-9-7-21(8-10-22)29-24(33)20-5-2-14-30(17-20)18-23-6-3-15-32(23)25-27-11-4-12-28-25/h3-4,6-13,15-16,20H,2,5,14,17-18H2,1H3,(H,29,33)
• InChIKey: OFIQKJXEOYCONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6864363
• LogD (pH = 7.4): 1.88593
• Log P: 3.1009872
• 摩尔折射率: 149.7352 cm^3
• 极化性: 49.184265 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.41
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6