2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline

• ChemBase编号: 313041
• 分子式: C27H35N5
• 平均质量: 429.6003
• 单一同位素质量: 429.28924615
• SMILES: C1(N(CCCN1Cc1c(cccc1)N(C)C)Cc1c(cccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(c1ccccc1CN1CCCN(C1c1ccncc1)Cc1ccccc1N(C)C)C
• InChI: InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3
• InChIKey: KVQOGDQTWWCZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[(3-{[2-(dimethylamino)phenyl]methyl}-2-(pyridin-4-yl)-1,3-diazinan-1-yl)methyl]-N,N-dimethylaniline
• 别名: NSC136476; GANT61

登记号

• CAS号: 500579-04-4

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4240708
• LogD (pH = 7.4): 4.5259504
• Log P: 4.5949616
• 摩尔折射率: 136.1793 cm^3
• 极化性: 51.695545 Å^3
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Hedgehog; Smoothened

产品相关信息

• 成盐信息: Free Base