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

• ChemBase编号: 732741
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(nc(cc1N(CC1CN(CC1)CCOC)C)C(C)C)cc(n2)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)17-11-19(24-18(20-17)10-15(3)21-24)22(4)12-16-6-7-23(13-16)8-9-25-5/h10-11,14,16H,6-9,12-13H2,1-5H3
• InChIKey: DLCCDFVJUKVRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8390623
• LogD (pH = 7.4): 0.72258896
• Log P: 2.3939893
• 摩尔折射率: 112.4527 cm^3
• 极化性: 38.791607 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.04
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 7