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

• ChemBase编号: 834825
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O2S/c1-20-9-18-13-6-10(2-3-12(13)15(20)23)14(22)17-7-11-8-21-4-5-24-16(21)19-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,22)
• InChIKey: YLDNHRZCDHLGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77275676
• LogD (pH = 7.4): 0.8145805
• Log P: 0.81514204
• 摩尔折射率: 94.1795 cm^3
• 极化性: 33.897087 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.56
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3