N-[(3R,5S)-5-(methylcarbamoyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 515357
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2c(nccc2)SC)C1)c1ncccn1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncccn1)NC(=O)c1cccnc1SC
• InChI: InChI=1S/C17H20N6O2S/c1-18-15(25)13-9-11(10-23(13)17-20-7-4-8-21-17)22-14(24)12-5-3-6-19-16(12)26-2/h3-8,11,13H,9-10H2,1-2H3,(H,18,25)(H,22,24)/t11-,13+/m1/s1
• InChIKey: BUEUDDOORUKVRK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(methylcarbamoyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(methylcarbamoyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(methylamino)carbonyl]-1-pyrimidin-2-ylpyrrolidin-3-yl}-2-(methylthio)nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.493065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7705896
• LogD (pH = 7.4): 0.7724556
• Log P: 0.7724797
• 摩尔折射率: 101.1919 cm^3
• 极化性: 37.69251 Å^3
• 极化表面积: 100.11 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5