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

• ChemBase编号: 587154
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(on1)c1cnc(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(cn1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H17N5O/c1-10-3-4-12(8-19-10)17-21-16(22-23-17)15-11(2)20-9-13-7-18-6-5-14(13)15/h3-4,8-9,18H,5-7H2,1-2H3
• InChIKey: ZTYZVHLOSBBBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(6-methylpyridin-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-methylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(6-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.443113
• LogD (pH = 7.4): 0.14376248
• Log P: 1.6901526
• 摩尔折射率: 108.6136 cm^3
• 极化性: 33.975918 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2