4-ethyl-N,N-dimethyl-6-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrimidin-2-amine

• ChemBase编号: 829532
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1c(nc(cc1N1CC2N(CC1)CCCC2)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C16H27N5/c1-4-13-11-15(18-16(17-13)19(2)3)21-10-9-20-8-6-5-7-14(20)12-21/h11,14H,4-10,12H2,1-3H3
• InChIKey: QCSJFNOYXQECHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-{octahydropyrido[1,2-a]piperazin-2-yl}pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(octahydro-2H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5608567
• LogD (pH = 7.4): 2.260684
• Log P: 3.1282256
• 摩尔折射率: 88.9197 cm^3
• 极化性: 32.901306 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.32
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3