[2-(azepan-1-yl)ethyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 333697
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N(Cc1cnc(nc1)COC)(CCN1CCCCCC1)C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-16(2)22(11-10-21-8-6-4-5-7-9-21)14-17-12-19-18(15-23-3)20-13-17/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: YMCOCJYWPZQEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](isopropyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}amine
• 别名: (2-azepan-1-ylethyl)isopropyl{[2-(methoxymethyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4055899
• LogD (pH = 7.4): -0.0019156501
• Log P: 2.2338316
• 摩尔折射率: 96.2723 cm^3
• 极化性: 37.33555 Å^3
• 极化表面积: 41.49 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: 2.35
• LOG S: -2.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8