5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 793233
• 分子式: C14H16N6O4
• 平均质量: 332.31464
• 单一同位素质量: 332.12330302
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N6O4/c1-24-10-2-3-15-13(17-10)20-6-4-19(5-7-20)12(22)9-8-16-14(23)18-11(9)21/h2-3,8H,4-7H2,1H3,(H2,16,18,21,23)
• InChIKey: IKSNJVKCLORMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973781
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.74485683
• LogD (pH = 7.4): -0.7092732
• Log P: -0.6973367
• 摩尔折射率: 83.5948 cm^3
• 极化性: 30.890993 Å^3
• 极化表面积: 116.76 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.81
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 3