[(2-ethylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 613806
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(CNCc2cnc(nc2)CC)cccn1)Oc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-2-18-22-12-15(13-23-18)11-20-14-16-7-6-10-21-19(16)24-17-8-4-3-5-9-17/h3-10,12-13,20H,2,11,14H2,1H3
• InChIKey: DQQIJEFKXBHYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(2-ethyl-5-pyrimidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1293284
• LogD (pH = 7.4): 2.8269794
• Log P: 3.3016584
• 摩尔折射率: 94.2316 cm^3
• 极化性: 36.38391 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.01
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6