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

• ChemBase编号: 407408
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H22N6/c1-6-12-7-15-11(4)17-14(12)19(5)8-13-18-16-9-20(13)10(2)3/h7,9-10H,6,8H2,1-5H3
• InChIKey: SORZZXIAIGGEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2940294
• LogD (pH = 7.4): 1.9058466
• Log P: 1.9241707
• 摩尔折射率: 82.9057 cm^3
• 极化性: 29.703695 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.35
• LOG S: -2.36
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5