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

• ChemBase编号: 589237
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: c1(c(nccn1)N(C)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1nccnc1N(C)C)C
• InChI: InChI=1S/C18H32N6/c1-15(23-13-11-22(4)12-14-23)16-5-9-24(10-6-16)18-17(21(2)3)19-7-8-20-18/h7-8,15-16H,5-6,9-14H2,1-4H3
• InChIKey: SVXOGFWQHCJQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6905346
• LogD (pH = 7.4): -0.39596024
• Log P: 1.6940053
• 摩尔折射率: 101.9664 cm^3
• 极化性: 38.194237 Å^3
• 极化表面积: 38.74 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: 1.45
• LOG S: -1.85
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4