N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 635855
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)c1cnc(nc1)NC)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C17H19N5O2/c1-18-17-20-8-12(9-21-17)16(24)22-13(10-23)6-11-7-19-15-5-3-2-4-14(11)15/h2-5,7-9,13,19,23H,6,10H2,1H3,(H,22,24)(H,18,20,21)/t13-/m0/s1
• InChIKey: VETRYVFGNRHHET-ZDUSSCGKSA-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]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.776591
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7570811
• LogD (pH = 7.4): 0.757176
• Log P: 0.75717735
• 摩尔折射率: 93.2538 cm^3
• 极化性: 35.291874 Å^3
• 极化表面积: 102.93 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: 4
• 质子供体: 4
• Log P: 0.27
• LOG S: -3.11
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6