5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 720152
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCCc1nc(nc(c1)O)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-16-14(12-23-8-4-5-9-23)10-17(26-16)19(25)20-7-6-15-11-18(24)22-13(2)21-15/h10-11H,3-9,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: XXFVWJWEAZGYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.007716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59475285
• LogD (pH = 7.4): 1.1925961
• Log P: 2.003023
• 摩尔折射率: 100.5543 cm^3
• 极化性: 37.526737 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7