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

• ChemBase编号: 516558
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(on1)CCc1c(nc(nc1C)O)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O2/c1-10-14(11(2)23-19(26)22-10)4-5-16-24-18(25-27-16)17-12(3)21-9-13-8-20-7-6-15(13)17/h9,20H,4-8H2,1-3H3,(H,22,23,26)
• InChIKey: QMBUWIQKQRHTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-ol
• IUPAC传统名: 4,6-dimethyl-5-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-ol
• 别名: 4,6-dimethyl-5-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 14.222899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2250999
• LogD (pH = 7.4): 0.3348035
• Log P: 1.8816453
• 摩尔折射率: 112.6152 cm^3
• 极化性: 38.314587 Å^3
• 极化表面积: 109.85 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: 8
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.82
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 4