2,4-dimethyl-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}pyrimidine

• ChemBase编号: 828185
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC2N(CC1)CCCC2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C15H22N4O/c1-11-14(9-16-12(2)17-11)15(20)19-8-7-18-6-4-3-5-13(18)10-19/h9,13H,3-8,10H2,1-2H3
• InChIKey: KUDMASNSUBDQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{octahydropyrido[1,2-a]piperazine-2-carbonyl}pyrimidine
• 别名: 2-[(2,4-dimethylpyrimidin-5-yl)carbonyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.20629
• LogD (pH = 7.4): 0.3886947
• Log P: 0.6876619
• 摩尔折射率: 78.6723 cm^3
• 极化性: 29.710321 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1