3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine

• ChemBase编号: 786567
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CC(c1cc(N2CCCC(C2)C(=O)c2nccn2C)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)15-11-17(25-16(22-15)6-7-21-25)24-9-4-5-14(12-24)18(26)19-20-8-10-23(19)3/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3
• InChIKey: DXMDRONFFKAKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.5674925
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6751082
• LogD (pH = 7.4): 2.6910007
• Log P: 2.691208
• 摩尔折射率: 110.6221 cm^3
• 极化性: 37.52994 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4