5-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 465163
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc(cc(n1)CC)NCc1oc(C(=O)N(C)C)cc1)N(C)C
• Canonical SMILES: CCc1cc(NCc2ccc(o2)C(=O)N(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C16H23N5O2/c1-6-11-9-14(19-16(18-11)21(4)5)17-10-12-7-8-13(23-12)15(22)20(2)3/h7-9H,6,10H2,1-5H3,(H,17,18,19)
• InChIKey: FVWHUGAIIIXWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 17.952045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01983781
• LogD (pH = 7.4): 1.3272614
• Log P: 1.7384204
• 摩尔折射率: 92.5754 cm^3
• 极化性: 32.953503 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.81
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6