N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 678606
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1[nH]c(=O)c3c(n1)cccc3)C)cs2
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H19N5O2S/c1-22(10-15-20-14-6-3-2-5-13(14)17(25)21-15)16(24)9-12-11-26-18-19-7-4-8-23(12)18/h2-3,5-6,11H,4,7-10H2,1H3,(H,20,21,25)
• InChIKey: UQHZPARSJYTPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.649459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1294218
• LogD (pH = 7.4): 0.034199003
• Log P: 0.12536436
• 摩尔折射率: 104.3773 cm^3
• 极化性: 37.887196 Å^3
• 极化表面积: 77.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.28
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4