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

• ChemBase编号: 764513
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nccc1N(C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N(C)C
• InChI: InChI=1S/C21H34N6O/c1-24(2)19-7-10-22-21(23-19)26-14-8-18(9-15-26)27-13-5-6-17(16-27)20(28)25-11-3-4-12-25/h7,10,17-18H,3-6,8-9,11-16H2,1-2H3
• InChIKey: ZLGZSFYGXAGDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-2-[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: 0
• LogD (pH = 5.5): -2.5988574
• LogD (pH = 7.4): -0.26809147
• Log P: 1.841098
• 摩尔折射率: 114.6746 cm^3
• 极化性: 42.671337 Å^3
• 极化表面积: 55.81 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: 0
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4