(3S,4S)-N-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 571787
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1CN(C[C@@H]1OC)C(C)C)C1CCCC1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nc(nc2c1cnn2C)C1CCCC1)C(C)C
• InChI: InChI=1S/C19H30N6O/c1-12(2)25-10-15(16(11-25)26-4)21-18-14-9-20-24(3)19(14)23-17(22-18)13-7-5-6-8-13/h9,12-13,15-16H,5-8,10-11H2,1-4H3,(H,21,22,23)/t15-,16-/m0/s1
• InChIKey: ZAXPIMBHZSVIGP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-N-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-isopropyl-4-methoxypyrrolidin-3-amine
• 别名: 6-cyclopentyl-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.167038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28797045
• LogD (pH = 7.4): 1.4829847
• Log P: 2.675286
• 摩尔折射率: 115.2403 cm^3
• 极化性: 39.713047 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5