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

• ChemBase编号: 516961
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(c(nccn1)N(C)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C21H34N6O/c1-24(2)19-20(23-10-9-22-19)25-14-7-18(8-15-25)27-13-5-6-17(16-27)21(28)26-11-3-4-12-26/h9-10,17-18H,3-8,11-16H2,1-2H3
• InChIKey: UEYMNXOQHLURCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1286268
• LogD (pH = 7.4): -0.8085775
• Log P: 1.2449349
• 摩尔折射率: 114.064 cm^3
• 极化性: 42.673416 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: 2.15
• LOG S: -3.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4