6-methyl-5-(5-{6-[2-(pyrrolidin-1-yl)ethyl]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 385688
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(nc(on1)c1cnc(CCN2CCCC2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(nc1)CCN1CCCC1)CCNC2
• InChI: InChI=1S/C22H26N6O/c1-15-20(19-6-8-23-12-17(19)14-24-15)21-26-22(29-27-21)16-4-5-18(25-13-16)7-11-28-9-2-3-10-28/h4-5,13-14,23H,2-3,6-12H2,1H3
• InChIKey: NXLJCBYSWZDXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{6-[2-(pyrrolidin-1-yl)ethyl]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-(5-{6-[2-(pyrrolidin-1-yl)ethyl]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-(5-{6-[2-(1-pyrrolidinyl)ethyl]-3-pyridinyl}-1,2,4-oxadiazol-3-yl)-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): -4.229348
• LogD (pH = 7.4): -1.0150738
• Log P: 2.14637
• 摩尔折射率: 134.283 cm^3
• 极化性: 43.985653 Å^3
• 极化表面积: 79.97 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: 1.29
• LOG S: -2.15
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5