3-({[(2-aminopyrimidin-5-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

• ChemBase编号: 591930
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)N(Cc1cnc(nc1)N)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C18H24N6O3/c1-12-14(16(25)20-7-8-27-3)5-4-6-15(12)23-18(26)24(2)11-13-9-21-17(19)22-10-13/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,25)(H,23,26)(H2,19,21,22)
• InChIKey: CSGAGWXBIHRGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• 别名: 3-({[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]carbonyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.262111
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.51396054
• LogD (pH = 7.4): 0.5163171
• Log P: 0.5163478
• 摩尔折射率: 105.3742 cm^3
• 极化性: 37.992817 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 7