(1R,2R)-2-{[(6-ethylpyrimidin-4-yl)amino]methyl}-1-methylcyclohexan-1-ol

• ChemBase编号: 856693
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(cc(nc1)CC)NC[C@@H]1[C@@](O)(C)CCCC1
• Canonical SMILES: CCc1ncnc(c1)NC[C@H]1CCCC[C@@]1(C)O
• InChI: InChI=1S/C14H23N3O/c1-3-12-8-13(17-10-16-12)15-9-11-6-4-5-7-14(11,2)18/h8,10-11,18H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,14-/m1/s1
• InChIKey: UYGAGZLYVIDWIC-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-{[(6-ethylpyrimidin-4-yl)amino]methyl}-1-methylcyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-{[(6-ethylpyrimidin-4-yl)amino]methyl}-1-methylcyclohexan-1-ol
• 别名: (1R*,2R*)-2-{[(6-ethylpyrimidin-4-yl)amino]methyl}-1-methylcyclohexanol

理论计算性质

JChem

• Acid pKa: 14.75044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.459056
• LogD (pH = 7.4): 1.9849346
• Log P: 1.9985752
• 摩尔折射率: 74.4019 cm^3
• 极化性: 27.900425 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.42
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4