2-(pyridin-3-yl)-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 546623
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H22N6O2/c26-18(15-11-22-17(23-12-15)14-4-3-5-20-10-14)25-9-6-21-13-16(25)19(27)24-7-1-2-8-24/h3-5,10-12,16,21H,1-2,6-9,13H2
• InChIKey: VDCAXQOUHZJNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-3-yl)-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-(3-pyridinyl)-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.83903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9963745
• LogD (pH = 7.4): -0.5806224
• Log P: -0.41424674
• 摩尔折射率: 110.5902 cm^3
• 极化性: 38.622715 Å^3
• 极化表面积: 91.32 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.36
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3