2-methyl-5-(propan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide

• ChemBase编号: 384143
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H18N4O2S/c1-10(2)15-6-13(11(3)23-15)16(22)20-7-12-9-24-17(21-12)14-8-18-4-5-19-14/h4-6,8-10H,7H2,1-3H3,(H,20,22)
• InChIKey: UVUMXGZNOFSNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.340972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9144382
• LogD (pH = 7.4): 1.914439
• Log P: 1.9144391
• 摩尔折射率: 101.5561 cm^3
• 极化性: 34.987076 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.65
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5