2-(methylsulfanyl)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 670351
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H27N3O2S/c1-15(2)26-19-8-4-6-17(10-19)20(25)18-7-5-9-24(14-18)13-16-11-22-21(27-3)23-12-16/h4,6,8,10-12,15,18H,5,7,9,13-14H2,1-3H3
• InChIKey: QDRHRWIFXYMOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: (3-isopropoxyphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347038
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5555863
• LogD (pH = 7.4): 3.7948318
• Log P: 3.8971043
• 摩尔折射率: 111.6455 cm^3
• 极化性: 42.988403 Å^3
• 极化表面积: 55.32 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: 3.94
• LOG S: -3.81
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5