4,6-dimethoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 781530
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O3/c1-28-18-14-19(29-2)23-21(22-18)25-12-7-17(8-13-25)26-11-5-6-16(15-26)20(27)24-9-3-4-10-24/h14,16-17H,3-13,15H2,1-2H3
• InChIKey: CJIGFFZDHDAAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(4,6-dimethoxypyrimidin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.362172
• LogD (pH = 7.4): 0.01783866
• Log P: 2.0121691
• 摩尔折射率: 113.4859 cm^3
• 极化性: 42.916935 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.28
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5