1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 838526
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(NCC2OCCCC2)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCC1CCCCO1
• InChI: InChI=1S/C20H33N5O/c1-16-14-19(23-20(22-16)25-9-3-4-10-25)24-11-7-17(8-12-24)21-15-18-6-2-5-13-26-18/h14,17-18,21H,2-13,15H2,1H3
• InChIKey: DHXRYQMZBNISTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(oxan-2-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3648078
• LogD (pH = 7.4): -0.29651833
• Log P: 2.5831501
• 摩尔折射率: 106.9836 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: 2.73
• LOG S: -3.15
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5