N,N-dimethyl-3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide

• ChemBase编号: 490633
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(C(=O)N(C)C)ccc1)C
• Canonical SMILES: Cc1cc(NCc2cccc(c2)C(=O)N(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5O/c1-12-9-17(24-18(21-12)13(2)14(3)22-24)20-11-15-7-6-8-16(10-15)19(25)23(4)5/h6-10,20H,11H2,1-5H3
• InChIKey: LCBZODLZDRYIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzamide
• 别名: N,N-dimethyl-3-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0133424
• LogD (pH = 7.4): 2.013665
• Log P: 2.013669
• 摩尔折射率: 110.9293 cm^3
• 极化性: 36.75335 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.2
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4