N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 384938
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12n(ncc1CN(Cc1c(n(nc1C)C)C)C1CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N6/c1-12-8-13(2)25-19(21-12)16(9-20-25)10-24(17-6-7-17)11-18-14(3)22-23(5)15(18)4/h8-9,17H,6-7,10-11H2,1-5H3
• InChIKey: CBTSHIQNCBJAQB-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-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09049898
• LogD (pH = 7.4): 1.6271179
• Log P: 1.8741301
• 摩尔折射率: 122.5259 cm^3
• 极化性: 37.598198 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: 2.48
• LOG S: -2.77
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5