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

• ChemBase编号: 728068
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(=O)n(cnc2c1cncc2)CCN(CC)CC
• Canonical SMILES: CCN(CCn1cnc2c(c1=O)cncc2)CC
• InChI: InChI=1S/C13H18N4O/c1-3-16(4-2)7-8-17-10-15-12-5-6-14-9-11(12)13(17)18/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: JHFMBHBSOWSOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(diethylamino)ethyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[2-(diethylamino)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): -2.6682029
• LogD (pH = 7.4): -1.0172083
• Log P: 0.46300587
• 摩尔折射率: 73.1555 cm^3
• 极化性: 26.66073 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5