N-(2-{3-[3-methyl-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide

• ChemBase编号: 754026
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc(on1)CCNC(=O)C)c1c2c(CN(c3ncccn3)CC2)cnc1C
• Canonical SMILES: CC(=O)NCCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1ncccn1
• InChI: InChI=1S/C19H21N7O2/c1-12-17(18-24-16(28-25-18)4-8-20-13(2)27)15-5-9-26(11-14(15)10-23-12)19-21-6-3-7-22-19/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,20,27)
• InChIKey: QDSSJABPILQQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[3-methyl-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{3-[3-methyl-7-(pyrimidin-2-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide
• 别名: N-(2-{3-[3-methyl-7-(2-pyrimidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.174307
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9591558
• LogD (pH = 7.4): 1.0941014
• Log P: 1.0961375
• 摩尔折射率: 115.4245 cm^3
• 极化性: 38.85446 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.88
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5