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

• ChemBase编号: 468750
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H](C[C@H]1CO)N(C)C)c1ccccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cnc2n(c1)ncc2c1ccccc1)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)17-8-18(14-26)24(13-17)11-15-9-21-20-19(10-22-25(20)12-15)16-6-4-3-5-7-16/h3-7,9-10,12,17-18,26H,8,11,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QFLXTVVMDYZNQL-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7569795
• LogD (pH = 7.4): -0.2167528
• Log P: 1.5781062
• 摩尔折射率: 114.0007 cm^3
• 极化性: 41.037815 Å^3
• 极化表面积: 56.9 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: 0.82
• LOG S: -1.46
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5