(3S,4R)-3-benzyl-N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperidin-4-amine

• ChemBase编号: 686116
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12c(c(nc(n1)COC)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1)cnn2C
• Canonical SMILES: COCc1nc(N[C@@H]2CCN(C[C@@H]2Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6O/c1-26-10-9-18(16(13-26)11-15-7-5-4-6-8-15)23-20-17-12-22-27(2)21(17)25-19(24-20)14-28-3/h4-8,12,16,18H,9-11,13-14H2,1-3H3,(H,23,24,25)/t16-,18+/m0/s1
• InChIKey: OEORMBAMJPXRFQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperidin-4-amine
• IUPAC传统名: (3S,4R)-3-benzyl-N-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperidin-4-amine
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.824142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84965837
• LogD (pH = 7.4): 0.8223239
• Log P: 2.393138
• 摩尔折射率: 124.0546 cm^3
• 极化性: 42.671207 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.16
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6