1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 770897
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)24-10-8-20-18(24)15-5-4-9-23(12-15)19(26)16-11-21-17-6-7-22-25(17)14(16)3/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3
• InChIKey: ZWEATNKJZOCJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 3-(1-isopropylimidazol-2-yl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• 别名: 6-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92267174
• LogD (pH = 7.4): 1.5503788
• Log P: 1.5777898
• 摩尔折射率: 110.8969 cm^3
• 极化性: 37.330635 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3