2-methyl-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 449433
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: N1(C(CC(CC1(C)C)Nc1nc(nc(c1)C1CCNCC1)C)(C)C)C
• Canonical SMILES: Cc1nc(NC2CC(C)(C)N(C(C2)(C)C)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C20H35N5/c1-14-22-17(15-7-9-21-10-8-15)11-18(23-14)24-16-12-19(2,3)25(6)20(4,5)13-16/h11,15-16,21H,7-10,12-13H2,1-6H3,(H,22,23,24)
• InChIKey: SNMOTMHZIJSTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.60634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.86066
• LogD (pH = 7.4): -2.7187963
• Log P: 2.1197014
• 摩尔折射率: 106.4422 cm^3
• 极化性: 40.58942 Å^3
• 极化表面积: 53.08 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: 3.44
• LOG S: -3.65
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3