N-benzyl-5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 855617
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(ncc(CN2CC(N(CC2)C)C)cn1)NCc1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H25N5/c1-15-13-23(9-8-22(15)2)14-17-11-20-18(21-12-17)19-10-16-6-4-3-5-7-16/h3-7,11-12,15H,8-10,13-14H2,1-2H3,(H,19,20,21)
• InChIKey: IRAISNTVORGEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-benzyl-5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5702209
• LogD (pH = 7.4): 1.2027521
• Log P: 2.1308641
• 摩尔折射率: 96.4863 cm^3
• 极化性: 36.34092 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.48
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5