N,N-dimethyl-2-[methyl({4-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)amino]acetamide

• ChemBase编号: 702335
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CC(=O)N(C)C)C)cc1
• Canonical SMILES: CN(CC(=O)N(C)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-25(2)20(28)14-26(3)13-15-4-6-17(7-5-15)21-23-18(12-19(27)24-21)16-8-10-22-11-9-16/h4-12H,13-14H2,1-3H3,(H,23,24,27)
• InChIKey: JQHWKEPPLXTDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({4-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)amino]acetamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({4-[4-oxo-6-(pyridin-4-yl)-3H-pyrimidin-2-yl]phenyl}methyl)amino]acetamide
• 别名: N,N-dimethyl-2-{methyl[4-(6-oxo-4-pyridin-4-yl-1,6-dihydropyrimidin-2-yl)benzyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 9.048388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1720657
• LogD (pH = 7.4): 0.2825871
• Log P: 0.3946498
• 摩尔折射率: 109.7893 cm^3
• 极化性: 41.185078 Å^3
• 极化表面积: 77.9 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: 1.0
• LOG S: -2.81
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6