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

• ChemBase编号: 652633
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n12c(cc(n1)CCC(=O)NC(C)C)CN(Cc1cc(=O)[nH]c(=O)[nH]1)CC2
• Canonical SMILES: CC(NC(=O)CCc1cc2n(n1)CCN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H24N6O3/c1-11(2)18-15(24)4-3-12-7-14-10-22(5-6-23(14)21-12)9-13-8-16(25)20-17(26)19-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,24)(H2,19,20,25,26)
• InChIKey: HKNHNEZFXKELMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0974797
• LogD (pH = 7.4): -0.9487392
• Log P: -0.94422305
• 摩尔折射率: 107.8545 cm^3
• 极化性: 36.358192 Å^3
• 极化表面积: 108.36 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: 3
• Log P: -0.77
• LOG S: -2.48
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 6