4-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 639858
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(ncc(CN2CCC(Oc3ccc(C(=O)NCc4ncccc4)cc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N5O2S/c1-32-24-27-14-18(15-28-24)17-29-12-9-22(10-13-29)31-21-7-5-19(6-8-21)23(30)26-16-20-4-2-3-11-25-20/h2-8,11,14-15,22H,9-10,12-13,16-17H2,1H3,(H,26,30)
• InChIKey: YUXLZDIWONTMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1140453
• LogD (pH = 7.4): 2.4754143
• Log P: 2.6129355
• 摩尔折射率: 127.8627 cm^3
• 极化性: 48.93625 Å^3
• 极化表面积: 80.24 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: 2.13
• LOG S: -5.45
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7