1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 670196
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: N1(C(=O)COc2ccccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C)COc1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c1-18-14-26-24(31-17-20-9-5-6-12-25-20)27-23(18)19-8-7-13-28(15-19)22(29)16-30-21-10-3-2-4-11-21/h2-6,9-12,14,19H,7-8,13,15-17H2,1H3
• InChIKey: BNCRPRASWFQBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethanone
• 别名: 5-methyl-4-[1-(phenoxyacetyl)-3-piperidinyl]-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.580568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.640997
• LogD (pH = 7.4): 3.6644914
• Log P: 3.6648002
• 摩尔折射率: 122.9466 cm^3
• 极化性: 47.55595 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.78
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7