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

• ChemBase编号: 322564
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H16N4OS/c23-18(13-6-8-24-11-13)22-16-5-1-4-15-14(16)10-20-17(21-15)12-3-2-7-19-9-12/h2-3,6-11,16H,1,4-5H2,(H,22,23)
• InChIKey: HHJWRQPUUWEPKN-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]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide
• 别名: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.948761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.494902
• LogD (pH = 7.4): 2.503513
• Log P: 2.5036242
• 摩尔折射率: 103.428 cm^3
• 极化性: 35.5663 Å^3
• 极化表面积: 67.77 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: 1.9
• LOG S: -4.81
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3