1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 321237
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CC1)N
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)N)CC
• InChI: InChI=1S/C16H24N6O/c1-3-20(4-2)9-12-7-18-15-14(8-19-22(15)10-12)16(23)21-6-5-13(17)11-21/h7-8,10,13H,3-6,9,11,17H2,1-2H3
• InChIKey: DPJVENHJVVOXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-amine
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• LogD (pH = 5.5): -6.0423703
• LogD (pH = 7.4): -3.2514565
• Log P: -0.24280421
• 摩尔折射率: 101.2017 cm^3
• 极化性: 34.129627 Å^3
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -2.19
• LOG S: -0.95
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1