N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 729580
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1cc(OC)ccc1)CC(C)C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)CC(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)11-23(12-16-7-6-8-17(10-16)26-5)19(25)15(4)27-20-21-14(3)9-18(24)22-20/h6-10,13,15H,11-12H2,1-5H3,(H,21,22,24)
• InChIKey: SALCHXAAPDJMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2535915
• LogD (pH = 7.4): 3.2348897
• Log P: 3.2538376
• 摩尔折射率: 110.2498 cm^3
• 极化性: 42.053314 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.4
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8