3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 413940
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O2/c25-18(20-11-14-12-22-24-9-4-3-7-17(14)24)8-10-23-13-21-16-6-2-1-5-15(16)19(23)26/h1-7,9,12-13H,8,10-11H2,(H,20,25)
• InChIKey: SSRZWYZPGYNLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-oxoquinazolin-3-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(4-oxoquinazolin-3(4H)-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.86574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3320961
• LogD (pH = 7.4): 1.3345265
• Log P: 1.3345577
• 摩尔折射率: 109.8315 cm^3
• 极化性: 36.769157 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.57
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5