N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 417846
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-10-20-15(11-19-13)12-21-18(25)22-16-7-5-4-6-14(16)8-9-17(24)23(2)3/h4-7,10-11H,8-9,12H2,1-3H3,(H2,21,22,25)
• InChIKey: FVAKNHXGWFALSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-{2-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.250389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32576835
• LogD (pH = 7.4): 0.32578275
• Log P: 0.32578352
• 摩尔折射率: 96.3867 cm^3
• 极化性: 36.331093 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6