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

• ChemBase编号: 565251
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@@H](NC)CO)CC1)C)N1CCOCC1
• Canonical SMILES: CN[C@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)CO
• InChI: InChI=1S/C18H29N5O3/c1-13-20-15(11-17(21-13)22-7-9-26-10-8-22)14-3-5-23(6-4-14)18(25)16(12-24)19-2/h11,14,16,19,24H,3-10,12H2,1-2H3/t16-/m0/s1
• InChIKey: NVGAUDQZYDUHGC-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1318843
• LogD (pH = 7.4): -1.0043083
• Log P: -0.005924904
• 摩尔折射率: 99.9242 cm^3
• 极化性: 38.00553 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5