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

• ChemBase编号: 848992
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cc2n(n1)cccn2)Cc1ccccn1
• InChI: InChI=1S/C19H17N5OS/c1-14-6-7-16(26-14)13-23(12-15-5-2-3-8-20-15)19(25)17-11-18-21-9-4-10-24(18)22-17/h2-11H,12-13H2,1H3
• InChIKey: WAEBLAYGWJTWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.190645
• LogD (pH = 7.4): 3.208076
• Log P: 3.2083032
• 摩尔折射率: 110.7657 cm^3
• 极化性: 37.625473 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: 0.68
• LOG S: -1.13
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5