(3R,4R)-3-methyl-4-(oxan-4-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 313259
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)NC(C)C)CC1)C)(C1CCOCC1)O
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)22-18-20-10-16(11-21-18)13-23-7-6-19(24,15(3)12-23)17-4-8-25-9-5-17/h10-11,14-15,17,24H,4-9,12-13H2,1-3H3,(H,20,21,22)/t15-,19+/m1/s1
• InChIKey: NNUGTRRBEWEYSO-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.248231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3947195
• LogD (pH = 7.4): 0.36785054
• Log P: 1.059018
• 摩尔折射率: 101.896 cm^3
• 极化性: 38.680256 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.36
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5