methyl (2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 752602
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(cnn1cc(CN1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)cn2)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cnc2n(c1)ncc2c1ccccc1)N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-24(2)17-9-19(21(27)28-3)25(14-17)12-15-10-22-20-18(11-23-26(20)13-15)16-7-5-4-6-8-16/h4-8,10-11,13,17,19H,9,12,14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: SUUVNHFDAMJMAH-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(dimethylamino)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0410961
• LogD (pH = 7.4): 0.6361613
• Log P: 2.0442748
• 摩尔折射率: 118.6372 cm^3
• 极化性: 43.004597 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.61
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6