1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 587483
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(N2CCCC2)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-13-10-17-19-16(11-14(2)23(17)20-13)18(24)22-9-5-6-15(12-22)21-7-3-4-8-21/h10-11,15H,3-9,12H2,1-2H3
• InChIKey: FHPHKMVWSQQWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 2,7-dimethyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyrazolo[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): -1.5155723
• LogD (pH = 7.4): 0.16750556
• Log P: 1.5577534
• 摩尔折射率: 104.7859 cm^3
• 极化性: 35.40077 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.25
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2