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

• ChemBase编号: 586967
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H28N8/c1-23-7-9-25(10-8-23)16-11-17(22-18(19)21-16)26-5-2-3-15(13-26)12-24-6-4-20-14-24/h4,6,11,14-15H,2-3,5,7-10,12-13H2,1H3,(H2,19,21,22)
• InChIKey: VOFVHMQTIANOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.026205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8559268
• LogD (pH = 7.4): 1.1438978
• Log P: 1.5689639
• 摩尔折射率: 106.9947 cm^3
• 极化性: 38.609734 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: 1.02
• LOG S: -1.66
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 4