1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 692355
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1c(N2CCC(CC2)NCCc2cnccc2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCc1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-23-17-20-10-5-16(21-17)22-11-6-15(7-12-22)19-9-4-14-3-2-8-18-13-14/h2-3,5,8,10,13,15,19H,4,6-7,9,11-12H2,1H3
• InChIKey: JCYPXLJSRUQIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• 别名: 1-[2-(methylthio)pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0362734
• LogD (pH = 7.4): -0.013672056
• Log P: 2.49846
• 摩尔折射率: 97.5364 cm^3
• 极化性: 36.899734 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.77
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6