[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 607818
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(ncc(CN(C(c2ncccc2)COC)C)cn1)c1ncccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-24(18(14-25-2)16-7-3-5-9-20-16)13-15-11-22-19(23-12-15)17-8-4-6-10-21-17/h3-12,18H,13-14H2,1-2H3
• InChIKey: UUPWDBQYXFZHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5213538
• LogD (pH = 7.4): 2.1706014
• Log P: 2.1902194
• 摩尔折射率: 106.8695 cm^3
• 极化性: 38.05206 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: 0.08
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 7