N-{[5-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 777276
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N(Cc1oc(c2c(c(nc(c2)C(C)(C)C)N)C#N)cc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CN(S(=O)(=O)C)C)C(C)(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-17(2,3)15-8-12(13(9-18)16(19)20-15)14-7-6-11(24-14)10-21(4)25(5,22)23/h6-8H,10H2,1-5H3,(H2,19,20)
• InChIKey: MHPMEXJUBGULLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.235485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5984521
• LogD (pH = 7.4): 1.598905
• Log P: 1.5989108
• 摩尔折射率: 96.75 cm^3
• 极化性: 38.353756 Å^3
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.86
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 4