2-amino-6-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 343873
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(c2nc([nH]c(=O)c2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCN(CC1)c1cc(=O)[nH]c(n1)N)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-10-11(2)18-16(22(3)4)21-14(10)24-7-5-23(6-8-24)12-9-13(25)20-15(17)19-12/h9H,5-8H2,1-4H3,(H3,17,19,20,25)
• InChIKey: OVBSSYBNIBSDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.064221
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.3370109
• LogD (pH = 7.4): 1.0392144
• Log P: 1.23057
• 摩尔折射率: 108.6875 cm^3
• 极化性: 35.31488 Å^3
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 3