4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 347538
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(N2CCC(c3n(ccn3)CC3CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H26N6/c1-13-11-16(22-18(19)21-13)23-8-5-15(6-9-23)17-20-7-10-24(17)12-14-3-2-4-14/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H2,19,21,22)
• InChIKey: XBMPTSPSFDAWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3407289
• LogD (pH = 7.4): 1.6115137
• Log P: 2.456586
• 摩尔折射率: 97.3337 cm^3
• 极化性: 35.78615 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.45
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4