N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 724765
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2ccc(N3CCN(CC3)C)cc2)nc(cc(n1)C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C27H31N5O2/c1-18-15-19(2)30-26(29-18)24-6-4-5-21-16-23(34-25(21)24)17-28-27(33)20-7-9-22(10-8-20)32-13-11-31(3)12-14-32/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,28,33)
• InChIKey: AHNYFFYZCSRPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.666151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2823037
• LogD (pH = 7.4): 3.012298
• Log P: 3.5337646
• 摩尔折射率: 145.3022 cm^3
• 极化性: 51.3883 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.65
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5