N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 787280
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(c(cc(n1)C(=O)N[C@@H](Cc1c[nH]c3c1cccc3)CO)C(C)C)ncn2
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H22N6O2/c1-12(2)18-8-17(25-20-22-11-23-26(18)20)19(28)24-14(10-27)7-13-9-21-16-6-4-3-5-15(13)16/h3-6,8-9,11-12,14,21,27H,7,10H2,1-2H3,(H,24,28)/t14-/m0/s1
• InChIKey: SDMNTNOBEHTKDQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2413366
• LogD (pH = 7.4): 2.241337
• Log P: 2.2413373
• 摩尔折射率: 117.7699 cm^3
• 极化性: 40.74224 Å^3
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -4.03
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 6