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

• ChemBase编号: 349856
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc(c2c(ncs2)C)on1)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1scnc1C)C
• InChI: InChI=1S/C18H20N6O2S/c1-4-19-18(25)24-6-5-13-12(8-24)7-20-10(2)14(13)16-22-17(26-23-16)15-11(3)21-9-27-15/h7,9H,4-6,8H2,1-3H3,(H,19,25)
• InChIKey: AYTAHVKNSUHTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-5-[5-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-5-[5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3929772
• LogD (pH = 7.4): 1.4159722
• Log P: 1.416274
• 摩尔折射率: 123.6509 cm^3
• 极化性: 39.130608 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3