1-{[(2S,4S)-4-fluoro-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 752449
• 分子式: C16H21FN6O3
• 平均质量: 364.3747432
• 单一同位素质量: 364.16591678
• SMILES: n12c(=O)c(C(=O)N3[C@@H](C[C@@H](C3)F)CNC(=O)N(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C)CNC(=O)N(C)C
• InChI: InChI=1S/C16H21FN6O3/c1-9-4-13-18-7-12(15(25)23(13)20-9)14(24)22-8-10(17)5-11(22)6-19-16(26)21(2)3/h4,7,10-11,18H,5-6,8H2,1-3H3,(H,19,26)/t10-,11-/m0/s1
• InChIKey: IWBDPQLIQNMSLZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoro-1-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoro-1-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-4-fluoro-1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]pyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 10.879896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1907845
• LogD (pH = 7.4): -1.1909193
• Log P: -1.1907825
• 摩尔折射率: 91.809 cm^3
• 极化性: 33.94147 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.74
• 极化表面积: 102.81 Å^2
• 可自由旋转的化学键: 3