N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 659241
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C(F)(F)F)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H19F3N6O/c1-10-6-13(16(17,18)19)23-14(22-10)9-21-15(26)3-2-11-7-12-8-20-4-5-25(12)24-11/h6-7,20H,2-5,8-9H2,1H3,(H,21,26)
• InChIKey: LQMBKAAHFUUPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.503489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.406925
• LogD (pH = 7.4): 0.27493897
• Log P: 0.713603
• 摩尔折射率: 99.3024 cm^3
• 极化性: 32.73449 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.53
• LOG S: -2.74
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6