(3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 409317
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(ccn1)NC)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1ccnc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-12-11-20(15-18-7-3-14(17-2)19-15)8-6-16(12,21)13-4-9-22-10-5-13/h3,7,12-13,21H,4-6,8-11H2,1-2H3,(H,17,18,19)/t12-,16+/m1/s1
• InChIKey: PWGVTGDMUIHPLQ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[4-(methylamino)pyrimidin-2-yl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[4-(methylamino)-2-pyrimidinyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18055427
• LogD (pH = 7.4): 0.8884428
• Log P: 1.0467397
• 摩尔折射率: 88.928 cm^3
• 极化性: 32.782265 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.52
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3