4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 579804
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC2CC(N(C(C2)(C)C)C)(C)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC1CC(C)(C)N(C(C1)(C)C)C
• InChI: InChI=1S/C21H34N6/c1-8-11-27-15(2)17(14-23-27)18-9-10-22-19(25-18)24-16-12-20(3,4)26(7)21(5,6)13-16/h9-10,14,16H,8,11-13H2,1-7H3,(H,22,24,25)
• InChIKey: ASYVCLGGRKTMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-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: 14.97246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24330914
• LogD (pH = 7.4): 0.9803043
• Log P: 3.1622365
• 摩尔折射率: 124.5171 cm^3
• 极化性: 43.887962 Å^3
• 极化表面积: 58.87 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: 3.91
• LOG S: -4.23
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5