2-(5-ethylpyrimidin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 367645
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(on1)COC)c1c2c(CN(c3ncc(cn3)CC)CC2)cnc1C
• Canonical SMILES: COCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1ncc(cn1)CC
• InChI: InChI=1S/C19H22N6O2/c1-4-13-7-21-19(22-8-13)25-6-5-15-14(10-25)9-20-12(2)17(15)18-23-16(11-26-3)27-24-18/h7-9H,4-6,10-11H2,1-3H3
• InChIKey: IHKLLGBFLZHVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylpyrimidin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(5-ethylpyrimidin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(5-ethyl-2-pyrimidinyl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4920454
• LogD (pH = 7.4): 2.6259582
• Log P: 2.62798
• 摩尔折射率: 114.0172 cm^3
• 极化性: 38.24226 Å^3
• 极化表面积: 90.06 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: 0
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5