3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 558231
• 分子式: C23H32N6OS
• 平均质量: 440.60478
• 单一同位素质量: 440.23583067
• SMILES: N1(C(=O)CCC2CN(Cc3cnc(nc3)SC)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H32N6OS/c1-31-23-25-15-20(16-26-23)18-27-10-4-5-19(17-27)7-8-22(30)29-13-11-28(12-14-29)21-6-2-3-9-24-21/h2-3,6,9,15-16,19H,4-5,7-8,10-14,17-18H2,1H3
• InChIKey: QQSOMGKOUKOWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-(methylthio)-5-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.059766755
• LogD (pH = 7.4): 2.4185948
• Log P: 2.8378043
• 摩尔折射率: 127.7717 cm^3
• 极化性: 48.507046 Å^3
• 极化表面积: 65.46 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: 0.92
• LOG S: -4.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6