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

• ChemBase编号: 698955
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(nc(c2c(nccc2)NC)on1)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccnc1NC)C
• InChI: InChI=1S/C20H23N7O2/c1-4-22-20(28)27-9-7-14-13(11-27)10-24-12(2)16(14)18-25-19(29-26-18)15-6-5-8-23-17(15)21-3/h5-6,8,10H,4,7,9,11H2,1-3H3,(H,21,23)(H,22,28)
• InChIKey: QAJASYVJIQXPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-5-{5-[2-(methylamino)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-5-{5-[2-(methylamino)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-5-{5-[2-(methylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl}-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4770921
• LogD (pH = 7.4): 1.7046326
• Log P: 1.7083243
• 摩尔折射率: 132.4173 cm^3
• 极化性: 41.623238 Å^3
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.41
• 极化表面积: 109.07 Å^2
• 可自由旋转的化学键: 4