4-amino-2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 505412
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2nc(c(C#N)cn2)N)CC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)C1(NC(=O)NC1=O)c1cccnc1
• InChI: InChI=1S/C18H18N8O2/c19-8-11-9-22-16(23-14(11)20)26-6-3-12(4-7-26)18(13-2-1-5-21-10-13)15(27)24-17(28)25-18/h1-2,5,9-10,12H,3-4,6-7H2,(H2,20,22,23)(H2,24,25,27,28)
• InChIKey: WTPANVRMSLLIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.671925
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.0391518
• LogD (pH = 7.4): 0.09680727
• Log P: 0.09992495
• 摩尔折射率: 101.3252 cm^3
• 极化性: 37.123634 Å^3
• 极化表面积: 149.92 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: 3
• Log P: 2.19
• LOG S: -4.09
• 极化表面积: 149.92 Å^2
• 可自由旋转的化学键: 3