2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 841429
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3S/c1-13-9-16(23)21-18(20-13)26-12-17(24)22(11-15-6-4-8-25-15)10-14-5-2-3-7-19-14/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3,(H,20,21,23)
• InChIKey: SCADXYRYEFQXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.703127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86290413
• LogD (pH = 7.4): 0.8619697
• Log P: 0.88082993
• 摩尔折射率: 101.1241 cm^3
• 极化性: 38.628616 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7