N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 623823
• 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)cncc1N(C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C21H34N6O/c1-24(2)19-14-22-15-20(23-19)25-12-7-18(8-13-25)27-11-5-6-17(16-27)21(28)26-9-3-4-10-26/h14-15,17-18H,3-13,16H2,1-2H3
• InChIKey: ARJMACIFKGVPQG-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}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-[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): -2.141053
• LogD (pH = 7.4): -0.8510787
• Log P: 1.2449349
• 摩尔折射率: 114.064 cm^3
• 极化性: 42.672924 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: 2.7
• LOG S: -4.32
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4