1-(2-{[(1R,2R)-2-(diethylamino)cyclohexyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 587374
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(N[C@H]2[C@H](N(CC)CC)CCCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1Nc1nccc(n1)N1CCC(CC1)O)CC
• InChI: InChI=1S/C19H33N5O/c1-3-23(4-2)17-8-6-5-7-16(17)21-19-20-12-9-18(22-19)24-13-10-15(25)11-14-24/h9,12,15-17,25H,3-8,10-11,13-14H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: CSSNXQZVRLGSHE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1R,2R)-2-(diethylamino)cyclohexyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[(1R,2R)-2-(diethylamino)cyclohexyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[(1R*,2R*)-2-(diethylamino)cyclohexyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.598573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.669328
• LogD (pH = 7.4): -0.1343654
• Log P: 2.3685899
• 摩尔折射率: 104.9282 cm^3
• 极化性: 39.124485 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.44
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6