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

• ChemBase编号: 859357
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c(N2CCC(CC2)NCCN2CCOCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCN1CCOCC1
• InChI: InChI=1S/C16H27N5OS/c1-23-16-18-5-2-15(19-16)21-7-3-14(4-8-21)17-6-9-20-10-12-22-13-11-20/h2,5,14,17H,3-4,6-13H2,1H3
• InChIKey: JTXZWVRCULKESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(morpholin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(morpholin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-[2-(methylthio)pyrimidin-4-yl]-N-(2-morpholin-4-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): -2.061845
• LogD (pH = 7.4): -1.0105716
• Log P: 1.5031422
• 摩尔折射率: 97.4193 cm^3
• 极化性: 37.13777 Å^3
• 极化表面积: 53.52 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: 0.96
• LOG S: -1.47
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6