N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide

• ChemBase编号: 788551
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C19H20FN5O/c1-25(2)19-21-10-13-15(4-3-5-16(13)24-19)23-18(26)17-9-11-8-12(20)6-7-14(11)22-17/h6-10,15,22H,3-5H2,1-2H3,(H,23,26)
• InChIKey: DJTQQRDPBIQDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-fluoro-1H-indole-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-5-fluoro-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.42991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.652358
• LogD (pH = 7.4): 2.659434
• Log P: 2.6595287
• 摩尔折射率: 98.623 cm^3
• 极化性: 37.210777 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -5.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2