5-ethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 402695
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(oc1CC)C(=O)NC(Cc1nccnc1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-17-15(13-23-8-4-5-9-23)11-18(25-17)19(24)22-14(2)10-16-12-20-6-7-21-16/h6-7,11-12,14H,3-5,8-10,13H2,1-2H3,(H,22,24)
• InChIKey: BDZLCZPFKKKDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(1-methyl-2-pyrazin-2-ylethyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.36321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3816556
• LogD (pH = 7.4): 0.39142096
• Log P: 1.2012746
• 摩尔折射率: 97.0762 cm^3
• 极化性: 36.97064 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7