N-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide

• ChemBase编号: 643374
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(N(Cc1oc(c2c(c(nc(c2)c2[nH]ccc2)N)C#N)cc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CN(S(=O)(=O)C)C)c1ccc[nH]1
• InChI: InChI=1S/C17H17N5O3S/c1-22(26(2,23)24)10-11-5-6-16(25-11)12-8-15(14-4-3-7-20-14)21-17(19)13(12)9-18/h3-8,20H,10H2,1-2H3,(H2,19,21)
• InChIKey: BVEYUUMCKGUXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.415143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7009238
• LogD (pH = 7.4): 0.70096457
• Log P: 0.7009651
• 摩尔折射率: 97.8566 cm^3
• 极化性: 39.70671 Å^3
• 极化表面积: 129.01 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: 2
• Log P: 2.0
• LOG S: -3.88
• 极化表面积: 129.01 Å^2
• 可自由旋转的化学键: 4