5-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 503488
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(c(cnc1NCc1oc(C(=O)N(C)C)cc1)C)N(C)C
• Canonical SMILES: O=C(c1ccc(o1)CNc1ncc(c(n1)N(C)C)C)N(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-8-16-15(18-13(10)19(2)3)17-9-11-6-7-12(22-11)14(21)20(4)5/h6-8H,9H2,1-5H3,(H,16,17,18)
• InChIKey: ITTGVKHEIVIZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.446199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27487907
• LogD (pH = 7.4): 1.3078638
• Log P: 1.4199357
• 摩尔折射率: 88.3982 cm^3
• 极化性: 31.121548 Å^3
• 极化表面积: 74.5 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: 0.99
• LOG S: -2.26
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5