N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 723060
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H20N4O2S/c24-18-12-4-1-2-5-13(12)22-17(23-18)9-11-21-19(25)16-8-7-15(26-16)14-6-3-10-20-14/h1-2,4-5,7-8,14,20H,3,6,9-11H2,(H,21,25)(H,22,23,24)
• InChIKey: IOZOUQVPAMIWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.02885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3368876
• LogD (pH = 7.4): -0.18661767
• Log P: 1.4348983
• 摩尔折射率: 102.6965 cm^3
• 极化性: 37.94815 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5