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

• ChemBase编号: 647735
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(on1)CC1CCOCC1)c1c2c(CN(c3ncccn3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CCOCC1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C21H24N6O2/c1-14-19(20-25-18(29-26-20)11-15-4-9-28-10-5-15)17-3-8-27(13-16(17)12-24-14)21-22-6-2-7-23-21/h2,6-7,12,15H,3-5,8-11,13H2,1H3
• InChIKey: DKTIUJFPTZROGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-(pyrimidin-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(oxan-4-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-(pyrimidin-2-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(2-pyrimidinyl)-5-[5-(tetrahydro-2H-pyran-4-ylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2959938
• LogD (pH = 7.4): 2.431223
• Log P: 2.4332643
• 摩尔折射率: 121.2474 cm^3
• 极化性: 41.194435 Å^3
• 极化表面积: 90.06 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.27
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4