(2S,4R)-1-acetyl-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-amido}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 531840
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)N[C@@H]1C[C@H](N(C(=O)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N7O3/c1-5-18-15(26)13-7-12(8-23(13)11(4)25)20-16(27)14-21-22-17-19-9(2)6-10(3)24(14)17/h6,12-13H,5,7-8H2,1-4H3,(H,18,26)(H,20,27)/t12-,13+/m1/s1
• InChIKey: GARRXXAZBXDPFS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-acetyl-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-amido}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-acetyl-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-amido}-N-ethylpyrrolidine-2-carboxamide
• 别名: N-{(3R,5S)-1-acetyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.349067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7131429
• LogD (pH = 7.4): -2.7131426
• Log P: -2.7131424
• 摩尔折射率: 100.3536 cm^3
• 极化性: 36.30331 Å^3
• 极化表面积: 121.59 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: -0.97
• LOG S: -2.4
• 极化表面积: 121.59 Å^2
• 可自由旋转的化学键: 4