2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 635254
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC1c2c(CCC1)cccc2)CN(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C25H28N4O2/c1-29(2)16-20-15-19(25-26-13-6-14-27-25)11-12-23(20)31-17-24(30)28-22-10-5-8-18-7-3-4-9-21(18)22/h3-4,6-7,9,11-15,22H,5,8,10,16-17H2,1-2H3,(H,28,30)
• InChIKey: IKIKLHCVDXAMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Log P: 3.7607298
• 摩尔折射率: 132.7372 cm^3
• 极化性: 47.59175 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.440071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.26108
• LogD (pH = 7.4): 3.0391123

Provided by Chembridge

• Log P: 3.27
• LOG S: -4.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1