[(2,2-dimethyloxan-4-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 779880
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(N2CCN(CCC2)C)c(CNCC2CC(OCC2)(C)C)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H34N4O/c1-20(2)14-17(7-13-25-20)15-21-16-18-6-4-8-22-19(18)24-10-5-9-23(3)11-12-24/h4,6,8,17,21H,5,7,9-16H2,1-3H3
• InChIKey: IXRNBBSEKXLTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9441783
• LogD (pH = 7.4): -1.0284237
• Log P: 2.0424414
• 摩尔折射率: 105.1572 cm^3
• 极化性: 40.485023 Å^3
• 极化表面积: 40.63 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: 1.79
• LOG S: -2.4
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5