(2S,4R)-4-amino-1-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 374548
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N)C)ncn2
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)CCc1c(C)nc2n(c1C)ncn2)C(=O)NC(C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)22-17(27)15-7-13(19)8-24(15)16(26)6-5-14-11(3)23-18-20-9-21-25(18)12(14)4/h9-10,13,15H,5-8,19H2,1-4H3,(H,22,27)/t13-,15+/m1/s1
• InChIKey: BIGLMYFAZBPWHY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.223702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.642229
• LogD (pH = 7.4): -2.440438
• Log P: -0.70251536
• 摩尔折射率: 113.1029 cm^3
• 极化性: 38.56112 Å^3
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 5