4-cyclobutyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 588933
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(n(nc1C)CCNc1nc(cc(n1)C)C1CCC1)C
• Canonical SMILES: Cc1nc(NCCn2nc(nc2C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C15H22N6/c1-10-9-14(13-5-4-6-13)19-15(17-10)16-7-8-21-12(3)18-11(2)20-21/h9,13H,4-8H2,1-3H3,(H,16,17,19)
• InChIKey: BANRQHGHUBVSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.294908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8478845
• LogD (pH = 7.4): 1.9336121
• Log P: 1.9348229
• 摩尔折射率: 95.2769 cm^3
• 极化性: 30.65712 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.8
• LOG S: -2.83
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5