[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 548059
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c12n(ncc1CN1CC(CC1)CN)c(cc(n2)C)C
• Canonical SMILES: NCC1CCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C14H21N5/c1-10-5-11(2)19-14(17-10)13(7-16-19)9-18-4-3-12(6-15)8-18/h5,7,12H,3-4,6,8-9,15H2,1-2H3
• InChIKey: NKWVUIGMHVBECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-3-yl]methanamine
• 别名: ({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7825007
• LogD (pH = 7.4): -2.7325656
• Log P: 0.1940675
• 摩尔折射率: 87.5575 cm^3
• 极化性: 29.282936 Å^3
• 极化表面积: 59.45 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.26
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 3