3-[5-(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 609072
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(noc1C1CN(c2c3c(ncn2)CNCC3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H21N7O/c1-3-13(9-20-6-1)17-24-19(27-25-17)14-4-2-8-26(11-14)18-15-5-7-21-10-16(15)22-12-23-18/h1,3,6,9,12,14,21H,2,4-5,7-8,10-11H2
• InChIKey: MLXQXSSMCHCKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28301477
• LogD (pH = 7.4): 1.4501656
• Log P: 2.017272
• 摩尔折射率: 113.453 cm^3
• 极化性: 38.412674 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.45
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3