N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 558996
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1ccncc1C
• InChI: InChI=1S/C17H21N5/c1-12(2)15-9-17(22-16(20-15)6-8-19-22)21(4)11-14-5-7-18-10-13(14)3/h5-10,12H,11H2,1-4H3
• InChIKey: QQLCHAOALVPWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9697518
• LogD (pH = 7.4): 3.240064
• Log P: 3.245422
• 摩尔折射率: 98.7453 cm^3
• 极化性: 33.106762 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.72
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4