3-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 624323
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1cc(CCC(=O)NC)ccc1)O
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-21-15(11-17(25)22-12)8-9-20-18(26)23-14-5-3-4-13(10-14)6-7-16(24)19-2/h3-5,10-11H,6-9H2,1-2H3,(H,19,24)(H2,20,23,26)(H,21,22,25)
• InChIKey: JIPLQYGXIUBEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{3-[({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.995707
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.78256
• LogD (pH = 7.4): 1.7825623
• Log P: 1.7825731
• 摩尔折射率: 99.4948 cm^3
• 极化性: 36.965645 Å^3
• 极化表面积: 116.24 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: 4
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 7