11-acetyl-4-[(2,6-dimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 565103
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1OC)sc1c2CCN(C1)C(=O)C
• Canonical SMILES: COc1cccc(c1Cn1cnc2c(c1=O)c1CCN(Cc1s2)C(=O)C)OC
• InChI: InChI=1S/C20H21N3O4S/c1-12(24)22-8-7-13-17(10-22)28-19-18(13)20(25)23(11-21-19)9-14-15(26-2)5-4-6-16(14)27-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: HXQLERSMEKEAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-acetyl-4-[(2,6-dimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-acetyl-4-[(2,6-dimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-acetyl-3-(2,6-dimethoxybenzyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6444204
• LogD (pH = 7.4): 1.644603
• Log P: 1.6446054
• 摩尔折射率: 107.5084 cm^3
• 极化性: 39.883675 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.61
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4