4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 433818
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1c(N2CC(c3n(ccn3)CC)CCC2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C19H30N8/c1-3-25-8-6-21-18(25)15-5-4-7-27(14-15)17-13-16(22-19(20)23-17)26-11-9-24(2)10-12-26/h6,8,13,15H,3-5,7,9-12,14H2,1-2H3,(H2,20,22,23)
• InChIKey: MRJXJBTWAZTJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.025652
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6544127
• LogD (pH = 7.4): 1.6938635
• Log P: 2.1624062
• 摩尔折射率: 111.586 cm^3
• 极化性: 40.370678 Å^3
• 极化表面积: 79.34 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: 1
• Log P: 1.32
• LOG S: -2.02
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 4