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

• ChemBase编号: 442823
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H20N4O/c23-18(12-4-1-5-12)22-16-8-2-7-15-14(16)11-20-17(21-15)13-6-3-9-19-10-13/h3,6,9-12,16H,1-2,4-5,7-8H2,(H,22,23)
• InChIKey: AILMMOWTJAPOHQ-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]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclobutanecarboxamide
• 别名: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.029552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1632075
• LogD (pH = 7.4): 2.1718192
• Log P: 2.1719303
• 摩尔折射率: 97.6519 cm^3
• 极化性: 34.161736 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: 1.09
• LOG S: -3.81
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3