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

• ChemBase编号: 821600
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC2CC(NC(C2)(C)C)(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CC(C)(C)NC(C1)(C)C)C)C
• InChI: InChI=1S/C19H30N6/c1-12-16(13(2)25(7)23-12)15-8-9-20-17(22-15)21-14-10-18(3,4)24-19(5,6)11-14/h8-9,14,24H,10-11H2,1-7H3,(H,20,21,22)
• InChIKey: MBEUZBBCJSRRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.967422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.203275
• LogD (pH = 7.4): -0.73198944
• Log P: 2.0312283
• 摩尔折射率: 114.5413 cm^3
• 极化性: 40.115982 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: 2.54
• LOG S: -2.86
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 10