5,7-dimethyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 381086
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12n(nc(c1)C(=O)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c(cc(n2)C)C
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1ccncc1)C
• InChI: InChI=1S/C26H29N5O2/c1-18(2)17-33-23-7-5-21(6-8-23)15-30(16-22-9-11-27-12-10-22)26(32)24-14-25-28-19(3)13-20(4)31(25)29-24/h5-14,18H,15-17H2,1-4H3
• InChIKey: PLRGNCNWGWPENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(4-isobutoxybenzyl)-5,7-dimethyl-N-(4-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8760514
• LogD (pH = 7.4): 3.984033
• Log P: 3.9856527
• 摩尔折射率: 139.2903 cm^3
• 极化性: 48.763336 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.92
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7