N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 734619
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1cc(c(NC(=O)NCCNc2c(cncc2)C)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-11-15(18(25)24(3)4)5-6-17(13)23-19(26)22-10-9-21-16-7-8-20-12-14(16)2/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: XBDFZBCKJIBBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• 别名: N,N,3-trimethyl-4-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.095356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49816513
• LogD (pH = 7.4): 0.55054253
• Log P: 1.4827485
• 摩尔折射率: 105.5745 cm^3
• 极化性: 38.06808 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6