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

• ChemBase编号: 521900
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(nc2c(c1NCCc1nc(no1)COC)CCNC2)c1ccccc1
• Canonical SMILES: COCc1noc(n1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-26-12-16-23-17(27-25-16)8-10-21-19-14-7-9-20-11-15(14)22-18(24-19)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,21,22,24)
• InChIKey: OXGPGTMIPPNCBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.96749
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.069856554
• LogD (pH = 7.4): 1.6856464
• Log P: 2.4868937
• 摩尔折射率: 115.009 cm^3
• 极化性: 38.87629 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.41
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7