7-(piperidine-1-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 315560
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)N1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)N1CCCCC1
• InChI: InChI=1S/C18H21N5O2/c24-17-13-7-11-23(18(25)22-9-4-1-5-10-22)12-15(13)20-16(21-17)14-6-2-3-8-19-14/h2-3,6,8H,1,4-5,7,9-12H2,(H,20,21,24)
• InChIKey: XIBGRKDGVYYYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(piperidine-1-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(piperidine-1-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(piperidin-1-ylcarbonyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4893887
• LogD (pH = 7.4): 0.47112665
• Log P: 0.49026233
• 摩尔折射率: 94.0897 cm^3
• 极化性: 35.239304 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1