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

• ChemBase编号: 736122
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(c2ncccn2)CC(NC(=O)Nc2cc(C(=O)NC)ccc2OC)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC1CCCN(C1)c1ncccn1)OC
• InChI: InChI=1S/C19H24N6O3/c1-20-17(26)13-6-7-16(28-2)15(11-13)24-19(27)23-14-5-3-10-25(12-14)18-21-8-4-9-22-18/h4,6-9,11,14H,3,5,10,12H2,1-2H3,(H,20,26)(H2,23,24,27)
• InChIKey: HDQLZUNPHYURPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796465
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1461651
• LogD (pH = 7.4): 1.1482928
• Log P: 1.1483368
• 摩尔折射率: 107.2718 cm^3
• 极化性: 39.170067 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5