N,N,3-trimethyl-4-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 550909
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(cc(C(=O)N(C)C)cc1)C)NC(c1cnc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-10-15(18(24)23(4)5)8-9-17(12)22-19(25)21-14(3)16-7-6-13(2)20-11-16/h6-11,14H,1-5H3,(H2,21,22,25)
• InChIKey: DGUAPKIVTLULGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,3-trimethyl-4-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N,N,3-trimethyl-4-[({[1-(6-methylpyridin-3-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.053461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.688827
• LogD (pH = 7.4): 1.962197
• Log P: 1.9672464
• 摩尔折射率: 99.8734 cm^3
• 极化性: 36.9216 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.5
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4