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

• ChemBase编号: 772757
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H31N7O/c20-16-12-17(23-19(21)22-16)24-10-5-15(6-11-24)26-9-3-4-14(13-26)18(27)25-7-1-2-8-25/h12,14-15H,1-11,13H2,(H4,20,21,22,23)
• InChIKey: UPKFXMRGSGXIRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.082382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.088134
• LogD (pH = 7.4): -1.620151
• Log P: 0.66965973
• 摩尔折射率: 109.9603 cm^3
• 极化性: 40.13731 Å^3
• 极化表面积: 104.61 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: 2
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3