3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 562040
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4O3S/c1-27-18-7-17(8-19(9-18)28-2)20(26)22-10-15-5-4-6-25(13-15)14-16-11-23-21(29-3)24-12-16/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,22,26)
• InChIKey: SCYCVVXZCORNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 3,5-dimethoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 3,5-dimethoxy-N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.219595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5302561
• LogD (pH = 7.4): 2.0962229
• Log P: 2.3691492
• 摩尔折射率: 117.1116 cm^3
• 极化性: 44.611572 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.35
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5