5-{2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 773705
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H22N6O3/c1-11-13(16(25)20-12(2)19-11)10-15(24)22-6-8-23(9-7-22)17-18-5-4-14(21-17)26-3/h4-5H,6-10H2,1-3H3,(H,19,20,25)
• InChIKey: RBKOAOXLNINFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21719
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2638818
• LogD (pH = 7.4): -0.22286737
• Log P: -0.21642262
• 摩尔折射率: 97.3435 cm^3
• 极化性: 35.821167 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4