N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 323085
• 分子式: C22H21FN6OS2
• 平均质量: 468.5701432
• 单一同位素质量: 468.12022954
• SMILES: c1(c2c(nc(n1)CNC(=O)CSc1sc(nn1)C)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21FN6OS2/c1-13-6-5-8-16-20(13)26-18(11-24-19(30)12-31-22-29-28-14(2)32-22)27-21(16)25-10-15-7-3-4-9-17(15)23/h3-9H,10-12H2,1-2H3,(H,24,30)(H,25,26,27)
• InChIKey: XMJCDSYIFHSBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 11.981254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.877252
• LogD (pH = 7.4): 3.8884509
• Log P: 3.888606
• 摩尔折射率: 128.2565 cm^3
• 极化性: 48.135323 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -7.23
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8