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

• ChemBase编号: 677696
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12c(c(nc(n1)CCC)N[C@H]1CN(C[C@@H]1OC)C(C)C)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CN(C[C@@H]2OC)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6O/c1-6-7-15-20-16(12-8-18-22(4)17(12)21-15)19-13-9-23(11(2)3)10-14(13)24-5/h8,11,13-14H,6-7,9-10H2,1-5H3,(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: UDQRLLBHZQACDR-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.195318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78739846
• LogD (pH = 7.4): 0.9937603
• Log P: 2.1888196
• 摩尔折射率: 107.867 cm^3
• 极化性: 36.759045 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: 1.54
• LOG S: -1.93
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6