N-(2-methoxyethyl)-7-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 664850
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1C)ncc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-16(13(2)22(4)21-12)11-23(8-9-26-5)18(25)15-10-19-17-6-7-20-24(17)14(15)3/h6-7,10H,8-9,11H2,1-5H3
• InChIKey: NDGBKHSWXICYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-7-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-7-methyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-7-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5847059
• LogD (pH = 7.4): 0.5867889
• Log P: 0.58681554
• 摩尔折射率: 122.0958 cm^3
• 极化性: 36.768627 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6