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

• ChemBase编号: 699358
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1oc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-7-13(19)17-15(16-9)22-11(3)14(20)18(4)8-12-6-5-10(2)21-12/h5-7,11H,8H2,1-4H3,(H,16,17,19)
• InChIKey: KUSUEVSWUCMKRQ-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-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4267682
• LogD (pH = 7.4): 1.4080659
• Log P: 1.4270136
• 摩尔折射率: 87.583 cm^3
• 极化性: 32.679657 Å^3
• 极化表面积: 74.91 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: 1.87
• LOG S: -3.14
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5