N-methyl-6-(morpholin-4-yl)-N-[2-(oxan-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 606727
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(cc(ncn1)N(CCC1OCCCC1)C)N1CCOCC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCOCC1)CCC1CCCCO1
• InChI: InChI=1S/C16H26N4O2/c1-19(6-5-14-4-2-3-9-22-14)15-12-16(18-13-17-15)20-7-10-21-11-8-20/h12-14H,2-11H2,1H3
• InChIKey: HEBWFKSDQJKCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(morpholin-4-yl)-N-[2-(oxan-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-methyl-6-(morpholin-4-yl)-N-[2-(oxan-2-yl)ethyl]pyrimidin-4-amine
• 别名: N-methyl-6-morpholin-4-yl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8451465
• LogD (pH = 7.4): 2.0420628
• Log P: 2.1593552
• 摩尔折射率: 89.0021 cm^3
• 极化性: 32.848614 Å^3
• 极化表面积: 50.72 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: 0
• Log P: 2.37
• LOG S: -3.46
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5