N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide

• ChemBase编号: 690996
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)NCCn1c(c(nc1)C)C)C
• Canonical SMILES: O=C(C(Sc1nc2ccccc2c(=O)[nH]1)C)NCCn1cnc(c1C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-12(2)23(10-20-11)9-8-19-16(24)13(3)26-18-21-15-7-5-4-6-14(15)17(25)22-18/h4-7,10,13H,8-9H2,1-3H3,(H,19,24)(H,21,22,25)
• InChIKey: GDPSJGDMNGVITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.991345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57459575
• LogD (pH = 7.4): 1.3622681
• Log P: 1.4503883
• 摩尔折射率: 104.4359 cm^3
• 极化性: 38.44993 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6