N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 733304
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n12c(cc(nc1ccn2)CC)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CCc1cc(N(CC2(C)CCN(C2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H25N5/c1-5-13-10-15(21-14(18-13)6-8-17-21)20(4)12-16(2)7-9-19(3)11-16/h6,8,10H,5,7,9,11-12H2,1-4H3
• InChIKey: GJSBHGPGNXXYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9416152
• LogD (pH = 7.4): 0.65218955
• Log P: 2.25896
• 摩尔折射率: 96.5861 cm^3
• 极化性: 32.65603 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.61
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4