2-(1H-imidazol-1-yl)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 758376
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)Cn1cncc1)c1cccc(c1)OC
• InChI: InChI=1S/C24H29N5O3S/c1-31-11-12-33-24-26-14-21(18-5-3-7-20(13-18)32-2)23(27-24)19-6-4-9-29(15-19)22(30)16-28-10-8-25-17-28/h3,5,7-8,10,13-14,17,19H,4,6,9,11-12,15-16H2,1-2H3
• InChIKey: UXRODGZZGLPSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]-2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7963824
• LogD (pH = 7.4): 2.2608335
• Log P: 2.3202105
• 摩尔折射率: 130.0587 cm^3
• 极化性: 51.076267 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.55
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7