N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 789748
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-19-9-11-5-3-2-4-10(11)6-12(19)7-16-14(20)13-8-17-15(21)18-13/h2-5,8,12H,6-7,9H2,1H3,(H,16,20)(H2,17,18,21)
• InChIKey: CEOQTCOYMDPAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.14374
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5871066
• LogD (pH = 7.4): 0.08697383
• Log P: 0.33942753
• 摩尔折射率: 79.9803 cm^3
• 极化性: 30.286366 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.67
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3