1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 712269
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSc2ncccn2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CSc1ncccn1
• InChI: InChI=1S/C19H25N5OS/c25-17(14-26-19-21-7-2-8-22-19)23-10-5-16(6-11-23)18-20-9-12-24(18)13-15-3-1-4-15/h2,7-9,12,15-16H,1,3-6,10-11,13-14H2
• InChIKey: MNYRBHXSADJFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-[(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.733116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2064999
• LogD (pH = 7.4): 1.8563981
• Log P: 1.8869164
• 摩尔折射率: 103.9064 cm^3
• 极化性: 39.800903 Å^3
• 极化表面积: 63.91 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: 2.27
• LOG S: -3.85
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6