2-chloro-4-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 396855
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(c(cc(NC(=O)NCc2nc(cc(n2)C)C)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-4-7-20-17(25)14-6-5-13(9-15(14)19)24-18(26)21-10-16-22-11(2)8-12(3)23-16/h5-6,8-9H,4,7,10H2,1-3H3,(H,20,25)(H2,21,24,26)
• InChIKey: LIOGHRQQVHKSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 2-chloro-4-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 2-chloro-4-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.663874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3557484
• LogD (pH = 7.4): 2.3560443
• Log P: 2.3560503
• 摩尔折射率: 102.5175 cm^3
• 极化性: 37.965603 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6