N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 756022
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(ncc(CN2CC(NC(=O)C)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C12H18N4OS/c1-9(17)15-11-3-4-16(8-11)7-10-5-13-12(18-2)14-6-10/h5-6,11H,3-4,7-8H2,1-2H3,(H,15,17)
• InChIKey: IWEHMGMZTGYDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.868504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9463166
• LogD (pH = 7.4): 0.19095807
• Log P: 0.26820004
• 摩尔折射率: 73.9301 cm^3
• 极化性: 28.356945 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4