6-[(diethylamino)methyl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 720427
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(C(=O)N[C@@H]3[C@H](NC(C)C)CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H]1CC[C@H]1NC(C)C)CC
• InChI: InChI=1S/C19H30N6O/c1-5-24(6-2)11-14-9-20-18-15(10-21-25(18)12-14)19(26)23-17-8-7-16(17)22-13(3)4/h9-10,12-13,16-17,22H,5-8,11H2,1-4H3,(H,23,26)/t16-,17+/m1/s1
• InChIKey: ABXXJGAHABXXJK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.876638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7049065
• LogD (pH = 7.4): -2.0039794
• Log P: 1.3166128
• 摩尔折射率: 114.5618 cm^3
• 极化性: 39.64866 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.05
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 8