4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 701190
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2nc(nc3c2CCNC3)N)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nnc3n2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C18H22N8/c19-18-21-14-10-20-7-6-13(14)17(22-18)25-8-3-4-12(11-25)16-24-23-15-5-1-2-9-26(15)16/h1-2,5,9,12,20H,3-4,6-8,10-11H2,(H2,19,21,22)
• InChIKey: BKEJXIPRYJBXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 17.32118
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6819881
• LogD (pH = 7.4): 0.04523765
• Log P: 0.65633243
• 摩尔折射率: 104.3237 cm^3
• 极化性: 37.13622 Å^3

Provided by Chembridge

• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.22