(2S,4S)-4-amino-1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 520303
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1nn2c(n1)nc(cc2C)C)N)CC
• InChI: InChI=1S/C17H25N7O2/c1-5-22(6-2)15(25)13-8-12(18)9-23(13)16(26)14-20-17-19-10(3)7-11(4)24(17)21-14/h7,12-13H,5-6,8-9,18H2,1-4H3/t12-,13-/m0/s1
• InChIKey: MVLVNRVETPTMNH-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.389643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.144679
• LogD (pH = 7.4): -1.8114127
• Log P: -0.0665104
• 摩尔折射率: 109.3379 cm^3
• 极化性: 36.53505 Å^3
• 极化表面积: 109.72 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: 1
• Log P: -1.16
• LOG S: -2.14
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 4