(2R,6S)-4-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 423370
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(nc(nc1N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCC(CC2)N2C[C@H](C)O[C@@H](C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O2/c1-13-10-25(11-14(2)27-13)15-5-7-24(8-6-15)19-16-9-20-23(3)18(16)21-17(22-19)12-26-4/h9,13-15H,5-8,10-12H2,1-4H3/t13-,14+
• InChIKey: JIYXZGQQHIFRNW-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: 4-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.27
• 极化表面积: 68.54 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1111459
• LogD (pH = 7.4): 0.6782372
• Log P: 1.5084175
• 摩尔折射率: 117.0891 cm^3
• 极化性: 40.49082 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4