N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 555863
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)Cc1sccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)Cc1cccs1
• InChI: InChI=1S/C19H18N4OS/c24-18(10-14-5-3-9-25-14)22-16-6-1-7-17-15(16)12-21-19(23-17)13-4-2-8-20-11-13/h2-5,8-9,11-12,16H,1,6-7,10H2,(H,22,24)
• InChIKey: WIMCQCIVQWLLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.882623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7449858
• LogD (pH = 7.4): 2.7535975
• Log P: 2.7537086
• 摩尔折射率: 107.2635 cm^3
• 极化性: 37.60983 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.79
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4