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

• ChemBase编号: 588614
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(=O)n(cnc2c1cncc2)CCN1CCOCC1
• Canonical SMILES: O=c1n(CCN2CCOCC2)cnc2c1cncc2
• InChI: InChI=1S/C13H16N4O2/c18-13-11-9-14-2-1-12(11)15-10-17(13)4-3-16-5-7-19-8-6-16/h1-2,9-10H,3-8H2
• InChIKey: FFIIOJTZQLIZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8832816
• LogD (pH = 7.4): -0.47772923
• Log P: -0.4691105
• 摩尔折射率: 72.7328 cm^3
• 极化性: 26.652584 Å^3
• 极化表面积: 58.03 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: 0
• Log P: -0.4
• LOG S: -2.07
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3