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

• ChemBase编号: 568945
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(c(cc(n1)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(C)C)ncn2
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1nc2ncnn2c(c1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C17H25N7O2/c1-9(2)13-6-12(22-17-19-8-20-24(13)17)16(26)23-7-11(18)5-14(23)15(25)21-10(3)4/h6,8-11,14H,5,7,18H2,1-4H3,(H,21,25)/t11-,14-/m0/s1
• InChIKey: GQKVKIPQPGQUGU-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.911194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.92491
• LogD (pH = 7.4): -1.7228254
• Log P: 0.014725972
• 摩尔折射率: 108.4826 cm^3
• 极化性: 36.604237 Å^3
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.02
• LOG S: -1.41
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 4