4-(2,6-dimethylpyridin-3-yl)-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrimidine

• ChemBase编号: 319354
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(N2CC3N(CC2)CCCC3)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C19H25N5/c1-14-6-7-17(15(2)21-14)18-8-9-20-19(22-18)24-12-11-23-10-4-3-5-16(23)13-24/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: YJGXEFVVYMPCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{octahydropyrido[1,2-a]piperazin-2-yl}pyrimidine
• 别名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22687072
• LogD (pH = 7.4): 2.0010588
• Log P: 2.6719618
• 摩尔折射率: 96.7495 cm^3
• 极化性: 38.089775 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.69
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2