2,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 504426
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1cscc1)CC1OCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N4O2S/c1-13-8-18-20-17(9-14(2)23(18)21-13)19(24)22(10-15-5-7-26-12-15)11-16-4-3-6-25-16/h5,7-9,12,16H,3-4,6,10-11H2,1-2H3
• InChIKey: CCLVLOXUVFWOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5910625
• LogD (pH = 7.4): 2.5912485
• Log P: 2.591251
• 摩尔折射率: 111.9877 cm^3
• 极化性: 38.04275 Å^3
• 极化表面积: 59.73 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: 1.38
• LOG S: -3.08
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5