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

• ChemBase编号: 499853
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n12c(nc(cc1NC(c1c(C)cccc1)c1ccncc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C23H25N5/c1-15(2)20-14-22(28-21(25-20)13-17(4)27-28)26-23(18-9-11-24-12-10-18)19-8-6-5-7-16(19)3/h5-15,23,26H,1-4H3
• InChIKey: NYBYJPCQDQMZPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.419102
• LogD (pH = 7.4): 4.524199
• Log P: 4.5257664
• 摩尔折射率: 123.3848 cm^3
• 极化性: 42.632668 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.42
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5