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

• ChemBase编号: 514864
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(c(nnc1)CCNc1ncc(cn1)CC)C(C)C
• Canonical SMILES: CCc1cnc(nc1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C13H20N6/c1-4-11-7-15-13(16-8-11)14-6-5-12-18-17-9-19(12)10(2)3/h7-10H,4-6H2,1-3H3,(H,14,15,16)
• InChIKey: QSHVJNXADBCRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.20255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1092858
• LogD (pH = 7.4): 1.1120441
• Log P: 1.1120794
• 摩尔折射率: 78.3784 cm^3
• 极化性: 27.870066 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.44
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6