N-ethyl-7-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 699959
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1C)ncc2)CCOc1cccc(c1)C
• InChI: InChI=1S/C19H22N4O2/c1-4-22(10-11-25-16-7-5-6-14(2)12-16)19(24)17-13-20-18-8-9-21-23(18)15(17)3/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: CQZPDNQDPUYRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-7-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-ethyl-7-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.664767
• LogD (pH = 7.4): 2.664805
• Log P: 2.6648054
• 摩尔折射率: 108.1371 cm^3
• 极化性: 36.391766 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.58
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6