N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 656795
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(ncc(CN2CC(CNC(=O)C=C(C)C)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)C=C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-12(2)6-15(21)17-7-13-4-5-20(10-13)11-14-8-18-16(22-3)19-9-14/h6,8-9,13H,4-5,7,10-11H2,1-3H3,(H,17,21)
• InChIKey: BJQQGDXMZNPVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.282763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2154152
• LogD (pH = 7.4): 0.49578884
• Log P: 0.9861495
• 摩尔折射率: 87.2212 cm^3
• 极化性: 33.08737 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6