N,5-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 444940
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1cc(N(Cc2cccc(c2)c2nnn[nH]2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H16N8/c1-11-8-15(24-14(18-11)6-7-17-24)23(2)10-12-4-3-5-13(9-12)16-19-21-22-20-16/h3-9H,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: WXMVBNDQSLMVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,5-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,5-dimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 4.291989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89694846
• LogD (pH = 7.4): 0.38825893
• Log P: 1.9867109
• 摩尔折射率: 114.0218 cm^3
• 极化性: 33.89646 Å^3
• 极化表面积: 87.89 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.84
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 4