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

• ChemBase编号: 601434
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(on1)CSCCN1CCCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CSCCN1CCCC1)CCNC2
• InChI: InChI=1S/C18H25N5OS/c1-13-17(15-4-5-19-10-14(15)11-20-13)18-21-16(24-22-18)12-25-9-8-23-6-2-3-7-23/h11,19H,2-10,12H2,1H3
• InChIKey: KTFRNNHWGRZYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-({[2-(1-pyrrolidinyl)ethyl]thio}methyl)-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): -4.695819
• LogD (pH = 7.4): -1.4124234
• Log P: 1.5468491
• 摩尔折射率: 113.7616 cm^3
• 极化性: 39.57637 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.89
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6