4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 356373
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(cc(nc1N)C(C)C)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H26N6/c1-12(2)16-11-17(22-18(19)21-16)24-7-5-23(6-8-24)15-9-13(3)20-14(4)10-15/h9-12H,5-8H2,1-4H3,(H2,19,21,22)
• InChIKey: WDQPBUIHUXTBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-isopropylpyrimidin-2-amine
• 别名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.968847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8945231
• LogD (pH = 7.4): 0.69641036
• Log P: 2.7602968
• 摩尔折射率: 99.4784 cm^3
• 极化性: 36.256935 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3