1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 739696
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(NCC2(COC2)C)CC1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)NCC1(C)COC1
• InChI: InChI=1S/C20H33N5O/c1-16-12-18(23-19(22-16)25-8-4-3-5-9-25)24-10-6-17(7-11-24)21-13-20(2)14-26-15-20/h12,17,21H,3-11,13-15H2,1-2H3
• InChIKey: BXVGPQHXOZICNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• 别名: N-[(3-methyloxetan-3-yl)methyl]-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5764813
• LogD (pH = 7.4): -0.7701453
• Log P: 2.3870265
• 摩尔折射率: 106.9105 cm^3
• 极化性: 40.23223 Å^3
• 极化表面积: 53.52 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: 2.83
• LOG S: -3.23
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5