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

• ChemBase编号: 623842
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)N(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H34N6O/c1-24(2)19-14-20(23-16-22-19)25-12-7-18(8-13-25)27-11-5-6-17(15-27)21(28)26-9-3-4-10-26/h14,16-18H,3-13,15H2,1-2H3
• InChIKey: RKKCOQNSMAWRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-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: 0
• LogD (pH = 5.5): -2.8765547
• LogD (pH = 7.4): -0.4494054
• Log P: 1.7567694
• 摩尔折射率: 115.0421 cm^3
• 极化性: 42.6671 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: 2.11
• LOG S: -3.82
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4