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

• ChemBase编号: 443206
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(nc(cc1NC(C1CC1)c1nccc(c1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H25N5/c1-12(2)16-11-19(25-18(22-16)10-14(4)24-25)23-20(15-5-6-15)17-9-13(3)7-8-21-17/h7-12,15,20,23H,5-6H2,1-4H3
• InChIKey: FCWGRKOMXWBRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-5-isopropyl-2-methylpyrazolo[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): 3.7785752
• LogD (pH = 7.4): 3.8150454
• Log P: 3.8155317
• 摩尔折射率: 110.2671 cm^3
• 极化性: 37.82334 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: 3.68
• LOG S: -3.49
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5