2,5-dimethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 736028
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(ncc1C)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H33N5O/c1-16-14-22-17(2)23-20(16)24-12-7-19(8-13-24)26-11-5-6-18(15-26)21(27)25-9-3-4-10-25/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: WDXCDGXSNWUNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(2,5-dimethylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9477715
• LogD (pH = 7.4): 0.031025529
• Log P: 2.1757474
• 摩尔折射率: 109.9656 cm^3
• 极化性: 41.37668 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3