1-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 317290
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nc2c(c1NCCn1nccc1)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1cccn1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-14(27)25-10-5-16-17(13-25)23-18(15-4-2-6-20-12-15)24-19(16)21-8-11-26-9-3-7-22-26/h2-4,6-7,9,12H,5,8,10-11,13H2,1H3,(H,21,23,24)
• InChIKey: PSNMWHQEENKEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.79117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89704806
• LogD (pH = 7.4): 0.92048645
• Log P: 0.920793
• 摩尔折射率: 125.0775 cm^3
• 极化性: 38.74761 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5