4-{5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}pyrimidin-2-amine

• ChemBase编号: 644434
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(on1)COCC)c1c2c(CN(c3nc(ncc3)N)CC2)cnc1C
• Canonical SMILES: CCOCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C18H21N7O2/c1-3-26-10-15-23-17(24-27-15)16-11(2)21-8-12-9-25(7-5-13(12)16)14-4-6-20-18(19)22-14/h4,6,8H,3,5,7,9-10H2,1-2H3,(H2,19,20,22)
• InChIKey: GALOXWGBFGYOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}pyrimidin-2-amine
• 别名: 4-[5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.824078
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5197582
• LogD (pH = 7.4): 1.6722685
• Log P: 1.90338
• 摩尔折射率: 114.1375 cm^3
• 极化性: 37.631104 Å^3
• 极化表面积: 116.08 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: 1.19
• LOG S: -2.89
• 极化表面积: 116.08 Å^2
• 可自由旋转的化学键: 5