({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 325858
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c12n(ncc1CN(C(Cc1ncccc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C18H23N5/c1-13-9-15(3)23-18(21-13)16(11-20-23)12-22(4)14(2)10-17-7-5-6-8-19-17/h5-9,11,14H,10,12H2,1-4H3
• InChIKey: CFOGROFFNXFJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6515591
• LogD (pH = 7.4): 1.1174423
• Log P: 2.1671612
• 摩尔折射率: 103.1092 cm^3
• 极化性: 35.267998 Å^3
• 极化表面积: 46.32 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: 2.71
• LOG S: -1.46
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5