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

• ChemBase编号: 367453
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: [nH]1c(=O)c2c(nc1NCCc1nc(no1)c1cnccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCc2onc(n2)c2cccnc2)nc2c1CCNC2
• InChI: InChI=1S/C16H17N7O2/c24-15-11-3-6-18-9-12(11)20-16(22-15)19-7-4-13-21-14(23-25-13)10-2-1-5-17-8-10/h1-2,5,8,18H,3-4,6-7,9H2,(H2,19,20,22,24)
• InChIKey: UULZRZCVCBRKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110922
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.388625
• LogD (pH = 7.4): -0.64062697
• Log P: -0.040285792
• 摩尔折射率: 101.8528 cm^3
• 极化性: 34.25997 Å^3
• 极化表面积: 117.33 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: 7
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.91
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 5