N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 694173
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-10-17(24)22-19(21-12)26-13(2)18(25)23(3)11-14-6-4-8-16-15(14)7-5-9-20-16/h4-10,13H,11H2,1-3H3,(H,21,22,24)
• InChIKey: ANAQDLGBSZGJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.695644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.306529
• LogD (pH = 7.4): 2.3056796
• Log P: 2.3248603
• 摩尔折射率: 103.9637 cm^3
• 极化性: 40.619587 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5