4-amino-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 844713
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n1c(N2CCC(C3(C(=O)NC(=O)N3)C)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C14H17N7O2/c1-14(11(22)19-13(23)20-14)9-2-4-21(5-3-9)12-17-7-8(6-15)10(16)18-12/h7,9H,2-5H2,1H3,(H2,16,17,18)(H2,19,20,22,23)
• InChIKey: WNFIBYZARJYMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.117351
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.053553328
• LogD (pH = 7.4): -0.05093404
• Log P: -0.050067782
• 摩尔折射率: 83.6181 cm^3
• 极化性: 30.305962 Å^3
• 极化表面积: 137.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.4
• 极化表面积: 137.03 Å^2
• 可自由旋转的化学键: 2