N-{2-[ethyl(3-methylphenyl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 784828
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H23N5O/c1-4-23(16-7-5-6-14(2)12-16)11-10-20-19(25)17-13-21-18-8-9-22-24(18)15(17)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,25)
• InChIKey: LPPCCRVWXAQYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5630522
• LogD (pH = 7.4): 2.704703
• Log P: 2.7068443
• 摩尔折射率: 111.2058 cm^3
• 极化性: 36.851673 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.16
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6