(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 580846
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C15H24N4O3/c1-11-10-19(6-4-15(11,21)5-7-22-3)13(20)12-8-17-14(16-2)18-9-12/h8-9,11,21H,4-7,10H2,1-3H3,(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: BEIJLFRBVCZCOR-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.387535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7666658
• LogD (pH = 7.4): -0.7665731
• Log P: -0.7665719
• 摩尔折射率: 85.6731 cm^3
• 极化性: 31.568111 Å^3
• 极化表面积: 87.58 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: -1.52
• LOG S: -1.46
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5