(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 520119
• 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)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C15H24N4O3/c1-14(2)9-19(6-5-15(14,21)10-22-4)12(20)11-7-17-13(16-3)18-8-11/h7-8,21H,5-6,9-10H2,1-4H3,(H,16,17,18)/t15-/m1/s1
• InChIKey: RKHPZUPSHOPBRH-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33427396
• LogD (pH = 7.4): -0.33418152
• Log P: -0.33418003
• 摩尔折射率: 85.1506 cm^3
• 极化性: 31.56811 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.91
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4