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

• ChemBase编号: 565480
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2CC(N(C(C2)(C)C)C)(C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CC(C)(C)N(C(C1)(C)C)C)C
• InChI: InChI=1S/C19H30N6/c1-13-15(12-24(6)23-13)16-8-9-20-17(22-16)21-14-10-18(2,3)25(7)19(4,5)11-14/h8-9,12,14H,10-11H2,1-7H3,(H,20,21,22)
• InChIKey: FQMZDGFZKHJWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1906852
• LogD (pH = 7.4): 0.033000246
• Log P: 2.214715
• 摩尔折射率: 114.6863 cm^3
• 极化性: 40.197514 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.02
• LOG S: -3.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3