N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 770451
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(N2CCC(NCc3n[nH]c(c3)COC)CC2)ccnc1SC
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C16H24N6OS/c1-23-11-14-9-13(20-21-14)10-18-12-4-7-22(8-5-12)15-3-6-17-16(19-15)24-2/h3,6,9,12,18H,4-5,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: QGGFJBHTVSVYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.7842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4110843
• LogD (pH = 7.4): 0.6013904
• Log P: 1.6089051
• 摩尔折射率: 99.5481 cm^3
• 极化性: 37.21883 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 0.99
• LOG S: -1.58
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7