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

• ChemBase编号: 569649
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC(O)CO
• Canonical SMILES: OCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)O
• InChI: InChI=1S/C17H21N5O3/c1-11(24)22-7-5-13-15(9-22)20-17(14-4-2-3-6-18-14)21-16(13)19-8-12(25)10-23/h2-4,6,12,23,25H,5,7-10H2,1H3,(H,19,20,21)
• InChIKey: KZLAAQLLDTZMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991643
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.15424544
• LogD (pH = 7.4): -0.15274712
• Log P: -0.15272787
• 摩尔折射率: 103.9679 cm^3
• 极化性: 35.53604 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: -1.11
• LOG S: -2.06
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5