4-(5-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 449405
• 分子式: C16H23N7O3S
• 平均质量: 393.46392
• 单一同位素质量: 393.15830863
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1nnc(c1)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H23N7O3S/c24-27(25,23-3-1-2-4-23)10-7-22-13-15(19-20-22)14-11-17-16(18-12-14)21-5-8-26-9-6-21/h11-13H,1-10H2
• InChIKey: OBPJLJNQSPZHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.0034732192
• LogD (pH = 7.4): -0.003312899
• Log P: -0.0033108548
• 摩尔折射率: 111.7521 cm^3
• 极化性: 39.595123 Å^3
• 极化表面积: 106.34 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: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.58
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5