(3R,4R)-4-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol

• ChemBase编号: 710362
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: n1c(N[C@H]2[C@H](O)CNCC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(N[C@@H]2CCNC[C@H]2O)cc(n1)C
• InChI: InChI=1S/C11H18N4OS/c1-7-5-10(15-11(13-7)17-2)14-8-3-4-12-6-9(8)16/h5,8-9,12,16H,3-4,6H2,1-2H3,(H,13,14,15)/t8-,9-/m1/s1
• InChIKey: JAHPACSJIYPCJE-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-4-{[6-methyl-2-(methylthio)pyrimidin-4-yl]amino}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.226039
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.50308
• LogD (pH = 7.4): -1.4678792
• Log P: 0.50880796
• 摩尔折射率: 71.7795 cm^3
• 极化性: 26.990313 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -0.95
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 3