N-methyl-3-{2-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 728091
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(c(cn1)CNC(=O)Nc1c(CCC(=O)NC)cccc1)C)SC
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H23N5O2S/c1-18-15(23)9-8-12-6-4-5-7-14(12)21-16(24)19-10-13-11-20-17(25-3)22(13)2/h4-7,11H,8-10H2,1-3H3,(H,18,23)(H2,19,21,24)
• InChIKey: XUKSEXWHEUTZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{2-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-methyl-3-{2-[({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-methyl-3-(2-{[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.250683
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.567603
• LogD (pH = 7.4): 1.6609241
• Log P: 1.6622845
• 摩尔折射率: 101.6957 cm^3
• 极化性: 38.005985 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.35
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7