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

• ChemBase编号: 385635
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CO)CO
• Canonical SMILES: OCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CO
• InChI: InChI=1S/C17H21N5O3/c1-11(25)22-6-4-14-15(8-22)20-16(12-3-2-5-18-7-12)21-17(14)19-13(9-23)10-24/h2-3,5,7,13,23-24H,4,6,8-10H2,1H3,(H,19,20,21)
• InChIKey: YAOCYCJTRXOJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,3-dihydroxypropan-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-[(1,3-dihydroxypropan-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]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.717954
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.5617415
• LogD (pH = 7.4): -0.5401232
• Log P: -0.539841
• 摩尔折射率: 104.3399 cm^3
• 极化性: 35.529503 Å^3
• 极化表面积: 111.47 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.07
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5