N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 668085
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(cc(nc1N)C)N(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N(CC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5/c1-14-10-17(21-18(19)20-14)22(2)11-16-8-9-23(13-16)12-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,19,20,21)
• InChIKey: QJXMLYIJQZWQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-benzylpyrrolidin-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(1-benzylpyrrolidin-3-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.02717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5423815
• LogD (pH = 7.4): 0.09549704
• Log P: 2.542335
• 摩尔折射率: 96.8842 cm^3
• 极化性: 35.86603 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.86
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5