N,N-dimethyl-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide

• ChemBase编号: 390383
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(nc2n1ncc2)C(C)C)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)13-11-15(22-14(18-13)5-6-17-22)20-7-9-21(10-8-20)16(23)19(3)4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: DDFYFZDUKPUGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4129753
• LogD (pH = 7.4): 1.4130198
• Log P: 1.4130203
• 摩尔折射率: 100.0398 cm^3
• 极化性: 33.491787 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.64
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2