2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 340210
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S/c24-16(10-23-12-20-15-6-2-1-5-14(15)17(23)25)19-9-13-11-26-18(21-13)22-7-3-4-8-22/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,24)
• InChIKey: QDBUVSJKASVSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.09503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5044476
• LogD (pH = 7.4): 1.5059439
• Log P: 1.5059637
• 摩尔折射率: 101.3413 cm^3
• 极化性: 36.911987 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5