N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine

• ChemBase编号: 500619
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(nccn1)N(C)C)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1nccnc1N(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H25N5/c1-21(2)17-18(20-11-10-19-17)22(3)13-15-9-12-23(14-15)16-7-5-4-6-8-16/h4-8,10-11,15H,9,12-14H2,1-3H3
• InChIKey: GDBQMSBGUWRPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine
• IUPAC传统名: N2,N2,N3-trimethyl-N3-[(1-phenylpyrrolidin-3-yl)methyl]pyrazine-2,3-diamine
• 别名: N,N,N'-trimethyl-N'-[(1-phenyl-3-pyrrolidinyl)methyl]-2,3-pyrazinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7662625
• LogD (pH = 7.4): 2.9161334
• Log P: 2.918419
• 摩尔折射率: 97.2962 cm^3
• 极化性: 35.55775 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5