2-[(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 710826
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)NCCO)CC2)CCC1)N1CCCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N6O2/c28-13-7-22-19-14-20(24-16-23-19)25-11-5-18(6-12-25)27-10-3-4-17(15-27)21(29)26-8-1-2-9-26/h14,16-18,28H,1-13,15H2,(H,22,23,24)
• InChIKey: CERGKJWJPONHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585681
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2594814
• LogD (pH = 7.4): -1.7925118
• Log P: 0.4314017
• 摩尔折射率: 117.0996 cm^3
• 极化性: 43.301357 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.67
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6