3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylbenzamide

• ChemBase编号: 316435
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(cc(n1)CC)NCc1cc(C(=O)N(C)C)ccc1)N(C)C
• Canonical SMILES: CCc1cc(NCc2cccc(c2)C(=O)N(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-6-15-11-16(21-18(20-15)23(4)5)19-12-13-8-7-9-14(10-13)17(24)22(2)3/h7-11H,6,12H2,1-5H3,(H,19,20,21)
• InChIKey: RDSBUWURWDMPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylbenzamide
• 别名: 3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 19.476519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0323943
• LogD (pH = 7.4): 2.3358288
• Log P: 2.7581725
• 摩尔折射率: 100.307 cm^3
• 极化性: 36.04646 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6