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

• ChemBase编号: 568956
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc(c2n(ccc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccn1C)CCNC2
• InChI: InChI=1S/C16H17N5O/c1-10-14(12-5-6-17-8-11(12)9-18-10)15-19-16(22-20-15)13-4-3-7-21(13)2/h3-4,7,9,17H,5-6,8H2,1-2H3
• InChIKey: PWSRBTOOJKAROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-1H-pyrrol-2-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2479019
• LogD (pH = 7.4): 0.31251568
• Log P: 1.8583076
• 摩尔折射率: 105.712 cm^3
• 极化性: 32.572292 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.43
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2