(2S)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 689486
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@@H](N)CO)CC1)C)N1CCOCC1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)N
• InChI: InChI=1S/C17H27N5O3/c1-12-19-15(10-16(20-12)21-6-8-25-9-7-21)13-2-4-22(5-3-13)17(24)14(18)11-23/h10,13-14,23H,2-9,11,18H2,1H3/t14-/m0/s1
• InChIKey: HNHKWQSJDWEVJK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: (2S)-2-amino-3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 14.917704
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0809736
• LogD (pH = 7.4): -0.9811233
• Log P: -0.3978258
• 摩尔折射率: 95.1496 cm^3
• 极化性: 36.171936 Å^3
• 极化表面积: 104.81 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.4
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4