N-methyl-N-[(5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 449209
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1nccnc1)C)C)C
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-17(9-12-8-15-6-7-16-12)10-13-4-5-14(21-13)11-18(2)22(3,19)20/h4-8H,9-11H2,1-3H3
• InChIKey: FEIPPUWCNZPONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7557734
• LogD (pH = 7.4): -1.0916922
• Log P: -1.0711796
• 摩尔折射率: 83.0606 cm^3
• 极化性: 32.91798 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.78
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6