N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 434303
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-26-19-20-9-6-18(22-19)23-10-7-14(8-11-23)21-12-15-13-24-16-4-2-3-5-17(16)25-15/h2-6,9,14-15,21H,7-8,10-13H2,1H3
• InChIKey: QNHIFIHMRZDJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37444493
• LogD (pH = 7.4): 1.163837
• Log P: 3.0776186
• 摩尔折射率: 105.0423 cm^3
• 极化性: 40.34321 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.28
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5