N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 607802
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(nc2c(c1NCc1nc(no1)CCOC)CCNC2)c1cnccc1
• Canonical SMILES: COCCc1noc(n1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-26-8-5-15-23-16(27-25-15)11-21-18-13-4-7-20-10-14(13)22-17(24-18)12-3-2-6-19-9-12/h2-3,6,9,20H,4-5,7-8,10-11H2,1H3,(H,21,22,24)
• InChIKey: HJNRSHROTOFTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Log P: 1.2531265
• 摩尔折射率: 112.8521 cm^3
• 极化性: 38.00213 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.340336
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3020928
• LogD (pH = 7.4): 0.46134514

Provided by Chembridge

• Log P: -0.93
• LOG S: -1.39
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 2