7-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 841556
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H19N5OS/c1-14-7-10-27-18(14)13-24(12-16-5-3-4-8-21-16)20(26)17-11-22-19-6-9-23-25(19)15(17)2/h3-11H,12-13H2,1-2H3
• InChIKey: CAKDVCLHNQKXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)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): 2.8718777
• LogD (pH = 7.4): 2.889347
• Log P: 2.8895748
• 摩尔折射率: 116.2723 cm^3
• 极化性: 39.376854 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.21
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5