N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 489059
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(ncc2OC)N[C@@H]2CN(Cc3ccccc3)CC2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-25-17(8-10-22-25)19-18(27-2)12-21-20(24-19)23-16-9-11-26(14-16)13-15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13-14H2,1-2H3,(H,21,23,24)/t16-/m0/s1
• InChIKey: HZTNDVCADYYVQT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.283554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8967844
• LogD (pH = 7.4): 0.8140797
• Log P: 2.1158848
• 摩尔折射率: 118.0687 cm^3
• 极化性: 41.32718 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: 3.09
• LOG S: -3.49
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6