(2S,4S)-4-amino-1-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 488750
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n12c(c(C(=O)N3[C@H](C(=O)NC(C)C)C[C@@H](C3)N)cnc1cc(n2)C)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C16H23N7O2/c1-8(2)20-15(24)12-5-10(17)7-22(12)16(25)11-6-19-13-4-9(3)21-23(13)14(11)18/h4,6,8,10,12H,5,7,17-18H2,1-3H3,(H,20,24)/t10-,12-/m0/s1
• InChIKey: AADYZSDNDGKDAB-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.722825
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.915989
• LogD (pH = 7.4): -2.713607
• Log P: -0.97602564
• 摩尔折射率: 103.4232 cm^3
• 极化性: 34.9253 Å^3
• 极化表面积: 131.64 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: 5
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.14
• 极化表面积: 131.64 Å^2
• 可自由旋转的化学键: 3