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

• ChemBase编号: 673845
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: n1c(N2CCC(CC2)NCCc2nccnc2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C16H22N6S/c1-23-16-20-7-3-15(21-16)22-10-4-13(5-11-22)18-6-2-14-12-17-8-9-19-14/h3,7-9,12-13,18H,2,4-6,10-11H2,1H3
• InChIKey: GORDVVVODVYDFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1973832
• LogD (pH = 7.4): -0.9519179
• Log P: 1.3106111
• 摩尔折射率: 94.8017 cm^3
• 极化性: 36.005116 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.23
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6