2-methoxy-N,N-dimethyl-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide

• ChemBase编号: 780257
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)NC(Cc2nccnc2)C)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N5O3/c1-12(9-14-11-19-7-8-20-14)21-18(25)22-13-5-6-16(26-4)15(10-13)17(24)23(2)3/h5-8,10-12H,9H2,1-4H3,(H2,21,22,25)
• InChIKey: BSMSNMQLRBZZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.803038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2655914
• LogD (pH = 7.4): 0.2655956
• Log P: 0.2655958
• 摩尔折射率: 98.7242 cm^3
• 极化性: 36.894463 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6