N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 343082
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCCSCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CSCCCNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-15-7-2-3-8-16(15)14-26-12-6-10-21-19(24)17-13-22-18-9-4-5-11-23(18)20(17)25/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H,21,24)
• InChIKey: KVYAYFCZPGXPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{3-[(2-methylbenzyl)thio]propyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.264019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6843953
• LogD (pH = 7.4): 2.6843958
• Log P: 2.6843958
• 摩尔折射率: 107.2626 cm^3
• 极化性: 40.055813 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 7