N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 357210
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N7O/c1-22-17-13-18(24-20(21)23-17)25-11-6-16(7-12-25)27-10-4-5-15(14-27)19(28)26-8-2-3-9-26/h13,15-16H,2-12,14H2,1H3,(H3,21,22,23,24)
• InChIKey: BIFVAWHBXUHWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.061108
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7307444
• LogD (pH = 7.4): -1.2976923
• Log P: 0.9713638
• 摩尔折射率: 115.4537 cm^3
• 极化性: 41.974632 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4