dimethyl({2-[(oxolan-2-ylmethyl)({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]ethyl})amine

• ChemBase编号: 395312
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(ncc(cn1)CN(CC1OCCC1)CCN(C)C)N1CCCCC1
• Canonical SMILES: CN(CCN(Cc1cnc(nc1)N1CCCCC1)CC1CCCO1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)10-11-23(16-18-7-6-12-25-18)15-17-13-20-19(21-14-17)24-8-4-3-5-9-24/h13-14,18H,3-12,15-16H2,1-2H3
• InChIKey: MKKGKLOGLJTFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(oxolan-2-ylmethyl)({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]ethyl})amine
• IUPAC传统名: dimethyl({2-[(oxolan-2-ylmethyl)({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})amino]ethyl})amine
• 别名: N,N-dimethyl-N'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2241497
• LogD (pH = 7.4): 0.3315703
• Log P: 2.0655618
• 摩尔折射率: 104.0554 cm^3
• 极化性: 39.58571 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.72
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8