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

• ChemBase编号: 634853
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c12c(N3C[C@H](CC3)N(C)C)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CC[C@@H](C2)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6O/c1-18(2)10-5-6-20(8-10)14-11-7-15-19(3)13(11)16-12(17-14)9-21-4/h7,10H,5-6,8-9H2,1-4H3/t10-/m0/s1
• InChIKey: VHEACBSCYNPYOI-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.371907
• LogD (pH = 7.4): -0.7246642
• Log P: 0.90696454
• 摩尔折射率: 94.3116 cm^3
• 极化性: 31.315754 Å^3
• 极化表面积: 59.31 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: 0
• Log P: -1.19
• LOG S: -0.6
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4