5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 379605
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C20H28N6O/c1-3-4-9-25-10-7-21-20(25)16-6-5-8-24(13-16)14-17-12-19(27)26-18(22-17)11-15(2)23-26/h7,10-12,16,22H,3-6,8-9,13-14H2,1-2H3
• InChIKey: CRATWQDWKJMLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[3-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7291641
• LogD (pH = 7.4): 1.330918
• Log P: 2.0786254
• 摩尔折射率: 108.316 cm^3
• 极化性: 40.107533 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.56
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6