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

• ChemBase编号: 838184
• 分子式: C20H18N8O
• 平均质量: 386.40992
• 单一同位素质量: 386.16035724
• SMILES: n1c(noc1CNc1nc(nc2c1CCNC2)c1ncccc1)c1cnccc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCc2onc(n2)c2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H18N8O/c1-2-8-23-15(5-1)20-25-16-11-22-9-6-14(16)19(27-20)24-12-17-26-18(28-29-17)13-4-3-7-21-10-13/h1-5,7-8,10,22H,6,9,11-12H2,(H,24,25,27)
• InChIKey: XGDGBKJEMFQZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.184767
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.24748723
• LogD (pH = 7.4): 1.5129693
• Log P: 2.2886014
• 摩尔折射率: 129.9571 cm^3
• 极化性: 41.23174 Å^3
• 极化表面积: 114.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.34
• 极化表面积: 114.54 Å^2
• 可自由旋转的化学键: 5