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

• ChemBase编号: 843801
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C1CCN(CC1)CC)CC2
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-24-10-6-14(7-11-24)20(27)25-12-8-15-17(13-25)22-18(23-19(15)26)16-5-3-4-9-21-16/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,22,23,26)
• InChIKey: LSYOZIDYSRRIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethylpiperidine-4-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-ethylpiperidine-4-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-ethylpiperidin-4-yl)carbonyl]-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: 8.535598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8376062
• LogD (pH = 7.4): -1.2667613
• Log P: -0.31649536
• 摩尔折射率: 103.9525 cm^3
• 极化性: 39.29626 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3