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

• ChemBase编号: 831277
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(nc2c(c1NCCOc1nonc1C)CCNC2)c1ncccc1
• Canonical SMILES: Cc1nonc1OCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C17H19N7O2/c1-11-17(24-26-23-11)25-9-8-20-15-12-5-7-18-10-14(12)21-16(22-15)13-4-2-3-6-19-13/h2-4,6,18H,5,7-10H2,1H3,(H,20,21,22)
• InChIKey: SWNSCRHRWDTXMF-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-2-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-2-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-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

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

JChem

• 摩尔折射率: 107.975 cm^3
• 极化性: 36.167484 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
• Acid pKa: 18.957663
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.9101753
• LogD (pH = 7.4): 0.84462017
• Log P: 1.6216111