3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 609188
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(CNCC2CC(OCC2)(C)C)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H27N3O/c1-16(2)10-13(7-9-20-16)11-17-12-14-6-5-8-18-15(14)19(3)4/h5-6,8,13,17H,7,9-12H2,1-4H3
• InChIKey: XRPHHGFRZDRCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-({[(2,2-dimethyloxan-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 3-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]amino}methyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.077599
• LogD (pH = 7.4): 0.123338446
• Log P: 2.1353621
• 摩尔折射率: 84.2417 cm^3
• 极化性: 32.317238 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.81
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4