2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 342944
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(19(25)22-14(2)21-13)10-18(24)23(12-16-7-5-9-26-16)11-15-6-3-4-8-20-15/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,21,22,25)
• InChIKey: WMMMHIRKWRBRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15763316
• LogD (pH = 7.4): -0.14590281
• Log P: -0.13986273
• 摩尔折射率: 97.5961 cm^3
• 极化性: 37.369 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.63
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6