7-[2-(1H-imidazol-1-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 486110
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(n1cncc1)C)CC2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-13(24-10-8-20-12-24)19(26)23-9-7-15-16(11-23)21-17(22-18(15)25)14-5-3-2-4-6-14/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,21,22,25)
• InChIKey: PNQLAPYXBLYOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1H-imidazol-1-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(imidazol-1-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(1H-imidazol-1-yl)propanoyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0081415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18614851
• LogD (pH = 7.4): 0.6408155
• Log P: 0.70645684
• 摩尔折射率: 97.8508 cm^3
• 极化性: 36.595764 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.07
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3