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

• ChemBase编号: 600933
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(on1)c1nc(nc(c1)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nc(C)nc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H18N6O/c1-9-6-14(21-11(3)20-9)17-22-16(23-24-17)15-10(2)19-8-12-7-18-5-4-13(12)15/h6,8,18H,4-5,7H2,1-3H3
• InChIKey: KPYDPNHOOKWWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,6-dimethyl-4-pyrimidinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.208609
• LogD (pH = 7.4): 0.35193473
• Log P: 1.8975024
• 摩尔折射率: 111.6872 cm^3
• 极化性: 34.86266 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.18
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 2