[(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 547105
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(ncc1CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c(cc(n2)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H29N5O2/c1-14-7-15(2)24-19(21-14)16(8-20-24)9-23-11-17(18(12-23)13-25)10-22-3-5-26-6-4-22/h7-8,17-18,25H,3-6,9-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VWQMFQGPRIZTKO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8607311
• LogD (pH = 7.4): -1.5330058
• Log P: -0.2389537
• 摩尔折射率: 113.0028 cm^3
• 极化性: 39.080254 Å^3
• 极化表面积: 66.13 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.24
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 5