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

• ChemBase编号: 577640
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1nc3n(c1)CCS3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O2S/c1-10-3-2-4-13-17-8-12(15(23)21(10)13)14(22)18-7-11-9-20-5-6-24-16(20)19-11/h2-4,8-9H,5-7H2,1H3,(H,18,22)
• InChIKey: AFILBHCXHZOTAH-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}-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.802311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49448484
• LogD (pH = 7.4): 0.5359648
• Log P: 0.53652334
• 摩尔折射率: 93.9497 cm^3
• 极化性: 34.34039 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: -0.36
• LOG S: -2.69
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 3