4-amino-2-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 579327
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(C#N)cn2)N)CC1)C(=O)N1CCCCC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H23N9O/c19-10-13-11-21-18(22-16(13)20)26-8-4-14(5-9-26)27-12-15(23-24-27)17(28)25-6-2-1-3-7-25/h11-12,14H,1-9H2,(H2,20,21,22)
• InChIKey: PCONHVNSRLSHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8458024
• LogD (pH = 7.4): 0.84922487
• Log P: 0.8492687
• 摩尔折射率: 117.2556 cm^3
• 极化性: 37.98413 Å^3
• 极化表面积: 129.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.596657

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.38
• 极化表面积: 129.85 Å^2
• 可自由旋转的化学键: 3