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

• ChemBase编号: 704421
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(c(nnc1)CCNc1cc(C2CC2)ncn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H20N6O/c1-21-7-6-20-10-18-19-14(20)4-5-15-13-8-12(11-2-3-11)16-9-17-13/h8-11H,2-7H2,1H3,(H,15,16,17)
• InChIKey: QAVOKDWXSHCMET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22150159
• LogD (pH = 7.4): 0.15281565
• Log P: 0.16056868
• 摩尔折射率: 82.9705 cm^3
• 极化性: 29.696741 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.84
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 8