N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 787794
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H23N7/c1-2-19-18-20-10-14(11-21-18)12-24-8-5-6-15(13-24)17-23-22-16-7-3-4-9-25(16)17/h3-4,7,9-11,15H,2,5-6,8,12-13H2,1H3,(H,19,20,21)
• InChIKey: LHHMANYTGMLNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6806563
• LogD (pH = 7.4): 0.091297686
• Log P: 0.87403065
• 摩尔折射率: 102.3309 cm^3
• 极化性: 36.797195 Å^3
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.01
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 5