2-{3-[7-(cyclopropylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}pyridin-3-ol

• ChemBase编号: 744850
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc(c2ncccc2O)on1)c1c2c(CN(CC3CC3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ncccc1O)CCN(C2)CC1CC1
• InChI: InChI=1S/C20H21N5O2/c1-12-17(19-23-20(27-24-19)18-16(26)3-2-7-21-18)15-6-8-25(10-13-4-5-13)11-14(15)9-22-12/h2-3,7,9,13,26H,4-6,8,10-11H2,1H3
• InChIKey: IKDUUOKMRNXZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[7-(cyclopropylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}pyridin-3-ol
• IUPAC传统名: 2-{3-[7-(cyclopropylmethyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}pyridin-3-ol
• 别名: 2-{3-[7-(cyclopropylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.613284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10247429
• LogD (pH = 7.4): 1.7546772
• Log P: 1.9704484
• 摩尔折射率: 122.8677 cm^3
• 极化性: 39.46867 Å^3
• 极化表面积: 88.17 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: 1
• Log P: 2.24
• LOG S: -2.76
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4