N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 832744
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H19N5O2/c1-21(2)16-13(4-3-7-19-16)10-20-17(23)15-6-5-14(24-15)11-22-9-8-18-12-22/h3-9,12H,10-11H2,1-2H3,(H,20,23)
• InChIKey: HDNKIABZVJUDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-5-(1H-imidazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.179964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20528421
• LogD (pH = 7.4): 0.97672886
• Log P: 1.0667912
• 摩尔折射率: 91.9634 cm^3
• 极化性: 33.58448 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.12
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6