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

• ChemBase编号: 688128
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC2CC(N(C(C2)(C)C)C)(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CC(C)(C)N(C(C1)(C)C)C)C)C
• InChI: InChI=1S/C20H32N6/c1-13-17(14(2)25(7)24-13)16-9-10-21-18(23-16)22-15-11-19(3,4)26(8)20(5,6)12-15/h9-10,15H,11-12H2,1-8H3,(H,21,22,23)
• InChIKey: KLJCNZJKQCBFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.34
• 极化表面积: 58.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.966758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9920428
• LogD (pH = 7.4): 0.23251745
• Log P: 2.4142764
• 摩尔折射率: 119.836 cm^3
• 极化性: 41.96104 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3