4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 318933
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)N2CCSCC2)c(c(n1)C)C
• InChI: InChI=1S/C15H25N5S/c1-11-12(2)17-15(16)18-14(11)20-5-3-13(4-6-20)19-7-9-21-10-8-19/h13H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: JEQGACULQAUKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.80586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0860395
• LogD (pH = 7.4): -0.13438678
• Log P: 1.6348534
• 摩尔折射率: 92.5547 cm^3
• 极化性: 34.046352 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.24
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2