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

• ChemBase编号: 514351
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(CCC(=O)NC)cccc1)C(C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)17(18-21-11-12-24(18)4)23-19(26)22-15-8-6-5-7-14(15)9-10-16(25)20-3/h5-8,11-13,17H,9-10H2,1-4H3,(H,20,25)(H2,22,23,26)
• InChIKey: UJSUNPZSACIIAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218373
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4529794
• LogD (pH = 7.4): 1.9443929
• Log P: 1.9592422
• 摩尔折射率: 102.4025 cm^3
• 极化性: 38.613678 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: 0.98
• LOG S: -2.64
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7