4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 577439
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2CC(NC(C2)(C)C)(C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H28N6/c1-12-14(11-24(6)22-12)15-7-8-19-16(21-15)20-13-9-17(2,3)23-18(4,5)10-13/h7-8,11,13,23H,9-10H2,1-6H3,(H,19,20,21)
• InChIKey: WQBUUFDNAVYSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.966616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4018078
• LogD (pH = 7.4): -0.9315378
• Log P: 1.8316671
• 摩尔折射率: 109.3916 cm^3
• 极化性: 38.35251 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.79
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3