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

• ChemBase编号: 492132
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CO)C
• Canonical SMILES: OCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-11(10-23)19-17-14-5-7-22(12(2)24)9-15(14)20-16(21-17)13-4-3-6-18-8-13/h3-4,6,8,11,23H,5,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: GGUVNCAWBBRQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-hydroxypropan-2-yl)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-[(1-hydroxypropan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 2-[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.113596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47926566
• LogD (pH = 7.4): 0.50159633
• Log P: 0.5018881
• 摩尔折射率: 102.7962 cm^3
• 极化性: 34.888275 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.55
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4