2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 541947
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)CN(C(=O)Cc2nc([nH]c(=O)c2)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H19N5O4/c1-26-13-4-2-3-12(9-13)22-6-5-21(10-16(22)25)15(24)8-11-7-14(23)20-17(18)19-11/h2-4,7,9H,5-6,8,10H2,1H3,(H3,18,19,20,23)
• InChIKey: AVCZAUSWDLXCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.141187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.158586
• LogD (pH = 7.4): -1.1448553
• Log P: -1.1376375
• 摩尔折射率: 93.5906 cm^3
• 极化性: 35.13145 Å^3
• 极化表面积: 117.33 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.05
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 4