N,N-dimethyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine

• ChemBase编号: 528269
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C16H25N5/c1-11(2)14-9-16(20-7-6-13(10-20)19(4)5)21-15(17-14)8-12(3)18-21/h8-9,11,13H,6-7,10H2,1-5H3
• InChIKey: BXPIUCSMXKEWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9749395
• LogD (pH = 7.4): 0.5008733
• Log P: 2.3234162
• 摩尔折射率: 96.4256 cm^3
• 极化性: 32.57487 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.87
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3