N,4-dimethyl-3-[({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 327064
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(c2ncccn2)CC(CNC(=O)Nc2cc(C(=O)NC)ccc2C)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C20H26N6O2/c1-14-6-7-16(18(27)21-2)11-17(14)25-20(28)24-12-15-5-3-10-26(13-15)19-22-8-4-9-23-19/h4,6-9,11,15H,3,5,10,12-13H2,1-2H3,(H,21,27)(H2,24,25,28)
• InChIKey: JPLSCUDLTUJGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-[({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: N,4-dimethyl-3-[({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}carbamoyl)amino]benzamide
• 别名: N,4-dimethyl-3-[({[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.3741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8619477
• LogD (pH = 7.4): 1.8641553
• Log P: 1.8641839
• 摩尔折射率: 110.7898 cm^3
• 极化性: 40.225857 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.82
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5