N,N,4,5-tetramethyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 503387
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H31N7/c1-6-8-25-9-7-20-17(25)14-24-10-12-26(13-11-24)18-15(2)16(3)21-19(22-18)23(4)5/h7,9H,6,8,10-14H2,1-5H3
• InChIKey: QFQODDUTMZLZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42797518
• LogD (pH = 7.4): 2.4635992
• Log P: 2.8131537
• 摩尔折射率: 108.5855 cm^3
• 极化性: 39.879787 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.81
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6