N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 788349
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12n(ncc1CN(C1CC1)Cc1n(ccn1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22N6/c1-12-8-13(2)23-17(20-12)14(9-19-23)10-22(15-4-5-15)11-16-18-6-7-21(16)3/h6-9,15H,4-5,10-11H2,1-3H3
• InChIKey: VKJXGXWCRVIBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4477467
• LogD (pH = 7.4): 1.2584451
• Log P: 1.2937111
• 摩尔折射率: 101.0598 cm^3
• 极化性: 34.08197 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.97
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5