N-[(3S,4R)-4-(propan-2-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 464213
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-12(2)15-10-22(11-16(15)21-13(3)23)9-14-7-19-18(20-8-14)17-5-4-6-24-17/h4-8,12,15-16H,9-11H2,1-3H3,(H,21,23)/t15-,16+/m0/s1
• InChIKey: WOTNOCFNVHOUQW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-isopropyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.494825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40525997
• LogD (pH = 7.4): 1.3838669
• Log P: 2.2179644
• 摩尔折射率: 107.0922 cm^3
• 极化性: 37.903725 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5