N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-2-(methylamino)acetamide

• ChemBase编号: 234695
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CNC)C)N)Cc1ccccc1
• Canonical SMILES: CNCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
• InChI: InChI=1S/C15H19N5O3/c1-17-8-11(21)19(2)12-13(16)20(15(23)18-14(12)22)9-10-6-4-3-5-7-10/h3-7,17H,8-9,16H2,1-2H3,(H,18,22,23)
• InChIKey: ACDGCKXNHXLHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-2-(methylamino)acetamide
• IUPAC传统名: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-N-methyl-2-(methylamino)acetamide
• 别名: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-2-(methylamino)acetamide

登记号

• MDL号: MFCD06336982
• PubChem SID: 164290605
• PubChem CID: 2120080

理论计算性质

• Acid pKa: 9.280719
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5721023
• LogD (pH = 7.4): -1.9178607
• Log P: -1.0830044
• 摩尔折射率: 94.5143 cm^3
• 极化性: 32.26171 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.74

产品相关信息

• 纯度: 95%