5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 819089
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(CN(Cc2cnc(nc2)NCC2OCCC2)CC1)(C)C)CC
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H31N5O/c1-4-23-8-7-22(14-18(23,2)3)13-15-10-19-17(20-11-15)21-12-16-6-5-9-24-16/h10-11,16H,4-9,12-14H2,1-3H3,(H,19,20,21)
• InChIKey: YHTCPDNTXJJZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6400676
• LogD (pH = 7.4): 0.027584268
• Log P: 1.4623647
• 摩尔折射率: 99.5152 cm^3
• 极化性: 37.743885 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.04
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6