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

• ChemBase编号: 358695
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(nc2c(c1NCCOc1nonc1C)CCNC2)c1cnccc1
• Canonical SMILES: Cc1nonc1OCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H19N7O2/c1-11-17(24-26-23-11)25-8-7-20-16-13-4-6-19-10-14(13)21-15(22-16)12-3-2-5-18-9-12/h2-3,5,9,19H,4,6-8,10H2,1H3,(H,20,21,22)
• InChIKey: IJXJUOIPZQQYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.16015
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3222308
• LogD (pH = 7.4): 0.44126642
• Log P: 1.234498
• 摩尔折射率: 108.347 cm^3
• 极化性: 36.161106 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.07
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6