N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 648866
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: N1c2cc(NC(=O)COc3c(cc(c4ncccn4)cc3)CN(C)C)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C29H29N5O2/c1-34(2)18-23-16-22(29-30-14-5-15-31-29)11-13-27(23)36-19-28(35)32-24-12-10-21-9-8-20-6-3-4-7-25(20)33-26(21)17-24/h3-7,10-17,33H,8-9,18-19H2,1-2H3,(H,32,35)
• InChIKey: AKCLNYPPLBWDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.629979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4772558
• LogD (pH = 7.4): 4.2552867
• Log P: 4.976899
• 摩尔折射率: 154.2676 cm^3
• 极化性: 54.557644 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 4.32
• LOG S: -6.06
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6