N-(2,3-dihydro-1H-inden-5-yl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetamide

• ChemBase编号: 375703
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: c1(CN(C(c2sccc2)C)C)cc(c2ncccn2)ccc1OCC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)COc1ccc(cc1CN(C(c1cccs1)C)C)c1ncccn1
• InChI: InChI=1S/C29H30N4O2S/c1-20(27-8-4-15-36-27)33(2)18-24-16-23(29-30-13-5-14-31-29)10-12-26(24)35-19-28(34)32-25-11-9-21-6-3-7-22(21)17-25/h4-5,8-17,20H,3,6-7,18-19H2,1-2H3,(H,32,34)
• InChIKey: IWWMJGYSWWVUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-2-[2-({methyl[1-(2-thienyl)ethyl]amino}methyl)-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.657816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6069481
• LogD (pH = 7.4): 5.3893876
• Log P: 6.145147
• 摩尔折射率: 156.3037 cm^3
• 极化性: 55.73861 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.57
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9