N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 359654
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1n3c(=NCC3)sc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C16H15N5O2S/c1-20-9-19-13-6-10(2-3-12(13)15(20)23)14(22)18-7-11-8-24-16-17-4-5-21(11)16/h2-3,6,8-9H,4-5,7H2,1H3,(H,18,22)
• InChIKey: AEWONMXLHRDDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.53

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.943463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4658897
• LogD (pH = 7.4): 0.07250147
• Log P: 0.086438805
• 摩尔折射率: 96.0837 cm^3
• 极化性: 34.008545 Å^3
• 极化表面积: 77.37 Å^2