(3S,4S)-4-methoxy-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine

• ChemBase编号: 391001
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1[C@H](CNC1)OC)C
• Canonical SMILES: CO[C@H]1CNC[C@@H]1Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C14H21N5O/c1-8-5-13(17-11-6-15-7-12(11)20-4)19-14(16-8)9(2)10(3)18-19/h5,11-12,15,17H,6-7H2,1-4H3/t11-,12-/m0/s1
• InChIKey: AWKSLVQIUTXYIK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methoxy-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-4-methoxy-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• 别名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.663629
• LogD (pH = 7.4): -1.6803603
• Log P: 0.52783376
• 摩尔折射率: 88.5842 cm^3
• 极化性: 29.513155 Å^3
• 极化表面积: 63.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.01
• 极化表面积: 63.48 Å^2
• 可自由旋转的化学键: 3