2-amino-6-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 712124
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(nc(c2)C)CCC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C16H23N7O/c1-3-4-12-18-11(2)9-13(19-12)22-5-7-23(8-6-22)14-10-15(24)21-16(17)20-14/h9-10H,3-8H2,1-2H3,(H3,17,20,21,24)
• InChIKey: GNAIJSGKRMGUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.055896
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8046863
• LogD (pH = 7.4): 2.0576334
• Log P: 2.1611
• 摩尔折射率: 103.124 cm^3
• 极化性: 34.160122 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.51
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4