2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 396167
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H28N4O3/c1-11-10-21(7-5-17(11,23)6-8-24-4)15(22)9-14-12(2)19-16(18)20-13(14)3/h11,23H,5-10H2,1-4H3,(H2,18,19,20)/t11-,17-/m1/s1
• InChIKey: LEFSEAWOCHDMCD-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.402798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.99652755
• LogD (pH = 7.4): -0.82801807
• Log P: -0.82537025
• 摩尔折射率: 93.4141 cm^3
• 极化性: 35.28773 Å^3
• 极化表面积: 101.57 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: -0.1
• LOG S: -2.88
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5