11-[benzyl(2-hydroxyethyl)amino]-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 639919
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-19-7-9-21(10-8-19)17-30-18-28-26-25(27(30)32)23-12-11-22(15-24(23)33-26)29(13-14-31)16-20-5-3-2-4-6-20/h2-10,18,22,31H,11-17H2,1H3
• InChIKey: WIYFNPMMGVANAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[benzyl(2-hydroxyethyl)amino]-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[benzyl(2-hydroxyethyl)amino]-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[benzyl(2-hydroxyethyl)amino]-3-(4-methylbenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.592036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7498245
• LogD (pH = 7.4): 3.1809394
• Log P: 5.073843
• 摩尔折射率: 135.3935 cm^3
• 极化性: 50.590446 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7