N-(2-methoxyethyl)-3-methyl-4-{[methyl(pyrazin-2-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 863572
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)N(Cc1nccnc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N5O3/c1-13-10-14(17(24)21-8-9-26-3)4-5-16(13)22-18(25)23(2)12-15-11-19-6-7-20-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: ZYCULNXOFRBUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-{[methyl(pyrazin-2-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-{[methyl(pyrazin-2-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-({[methyl(pyrazin-2-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.934035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23612209
• LogD (pH = 7.4): 0.23612393
• Log P: 0.23612517
• 摩尔折射率: 99.2275 cm^3
• 极化性: 36.83334 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.93
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7