N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 482711
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1cnc2n(c1=O)c(C)ccc2)C1CCCCC1
• InChI: InChI=1S/C20H27N3O2S/c1-3-26-13-12-22(16-9-5-4-6-10-16)19(24)17-14-21-18-11-7-8-15(2)23(18)20(17)25/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3
• InChIKey: OQPQRVYZXULIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8124602
• LogD (pH = 7.4): 2.8124611
• Log P: 2.8124611
• 摩尔折射率: 109.376 cm^3
• 极化性: 40.86133 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.61
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 6