6-cyclopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine

• ChemBase编号: 316153
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(n(cnn1)CCOC)CN(c1cc(C2CC2)ncn1)C
• Canonical SMILES: COCCn1cnnc1CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C14H20N6O/c1-19(8-14-18-17-10-20(14)5-6-21-2)13-7-12(11-3-4-11)15-9-16-13/h7,9-11H,3-6,8H2,1-2H3
• InChIKey: OGOQUMKNXNBGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.63
• 极化表面积: 68.96 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25706345
• LogD (pH = 7.4): 0.5533092
• Log P: 0.5588217
• 摩尔折射率: 82.5059 cm^3
• 极化性: 29.769938 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7