5-ethyl-4-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 740711
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: n1c(N2CCC(N3CCSCC3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCSCC1)N
• InChI: InChI=1S/C15H25N5S/c1-2-12-11-17-15(16)18-14(12)20-5-3-13(4-6-20)19-7-9-21-10-8-19/h11,13H,2-10H2,1H3,(H2,16,17,18)
• InChIKey: OFUHCOIIKDOYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.56265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1969032
• LogD (pH = 7.4): 0.5329935
• Log P: 1.9480518
• 摩尔折射率: 92.5642 cm^3
• 极化性: 34.12362 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.19
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3