4-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 735851
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-11(17-21-13-6-2-3-7-14(13)25-17)20-16(23)12-10-19-15-8-4-5-9-22(15)18(12)24/h4-5,8-11H,2-3,6-7H2,1H3,(H,20,23)
• InChIKey: ZYJHZEQHRVPNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.383768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.025494
• LogD (pH = 7.4): 2.0258405
• Log P: 2.025849
• 摩尔折射率: 96.3607 cm^3
• 极化性: 35.83896 Å^3
• 极化表面积: 74.66 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: 1.27
• LOG S: -2.87
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3