3-methyl-4-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 342321
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1c(n[nH]c1)c1sccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c1-23-10-20-14-7-11(4-5-13(14)18(23)25)17(24)19-8-12-9-21-22-16(12)15-3-2-6-26-15/h2-7,9-10H,8H2,1H3,(H,19,24)(H,21,22)
• InChIKey: HPJGYEPQTLLWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 极化性: 37.527092 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.541191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8612438
• LogD (pH = 7.4): 1.86161
• Log P: 1.8616151
• 摩尔折射率: 101.7253 cm^3

Provided by Chembridge

• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.93