3-[2-(1-methylpiperidin-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 592634
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(=O)n(cnc2c1cncc2)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C15H20N4O/c1-18-8-3-2-4-12(18)6-9-19-11-17-14-5-7-16-10-13(14)15(19)20/h5,7,10-12H,2-4,6,8-9H2,1H3
• InChIKey: DVQGFBXWHDCLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpiperidin-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-methylpiperidin-2-yl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[2-(1-methylpiperidin-2-yl)ethyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.461348
• LogD (pH = 7.4): -0.847032
• Log P: 0.7194829
• 摩尔折射率: 80.3359 cm^3
• 极化性: 29.614515 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3