N-ethyl-5-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase编号: 684315
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: c1(n(cnn1)CC)CN(Cc1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1nncn1CC)C
• InChI: InChI=1S/C13H21N7/c1-4-14-13-15-6-11(7-16-13)8-19(3)9-12-18-17-10-20(12)5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: RIPRJJOVZMSAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-{[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.540959
• LogD (pH = 7.4): -0.20773235
• Log P: -0.20129377
• 摩尔折射率: 82.9093 cm^3
• 极化性: 29.546526 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.65
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7