N-(propan-2-yl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 435445
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)NC(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H36N6O/c1-17(2)25-20-14-21(24-16-23-20)26-12-7-19(8-13-26)28-11-5-6-18(15-28)22(29)27-9-3-4-10-27/h14,16-19H,3-13,15H2,1-2H3,(H,23,24,25)
• InChIKey: YQLFQXATMXVRLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7928536
• LogD (pH = 7.4): -0.32798436
• Log P: 1.8948867
• 摩尔折射率: 119.9747 cm^3
• 极化性: 44.50761 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.08
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5