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

• ChemBase编号: 764644
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(CC2)CC2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc[nH]1)CCN(C2)CC1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-14-19(20-24-21(28-25-20)18-3-2-7-22-18)17-4-8-26(13-16(17)11-23-14)12-15-5-9-27-10-6-15/h2-3,7,11,15,22H,4-6,8-10,12-13H2,1H3
• InChIKey: ZFEHANHBAJQAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(oxan-4-ylmethyl)-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(oxan-4-ylmethyl)-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.205791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45034233
• LogD (pH = 7.4): 1.3488841
• Log P: 2.3731909
• 摩尔折射率: 129.4035 cm^3
• 极化性: 41.824463 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.54
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4