N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 557661
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1cccs1
• InChI: InChI=1S/C17H17N3O3S/c1-23-9-8-19(12-13-5-4-10-24-13)16(21)14-11-18-15-6-2-3-7-20(15)17(14)22/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: IYGWPRINRIFPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3560975
• LogD (pH = 7.4): 1.3560978
• Log P: 1.3560978
• 摩尔折射率: 93.165 cm^3
• 极化性: 34.61745 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6