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

• ChemBase编号: 526800
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(nc2c(c1NCCC)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-3-7-19-17-14-6-9-22(12(2)23)11-15(14)20-16(21-17)13-5-4-8-18-10-13/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,19,20,21)
• InChIKey: DFQZJPMREKLECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(propylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-propyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.60409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6022005
• LogD (pH = 7.4): 1.62602
• Log P: 1.6263317
• 摩尔折射率: 101.3577 cm^3
• 极化性: 34.2606 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4