11-[(2-methoxyethyl)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: 793143
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCOC
• Canonical SMILES: COCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-3-5-15(6-4-14)12-24-13-23-20-19(21(24)25)17-8-7-16(11-18(17)27-20)22-9-10-26-2/h3-6,13,16,22H,7-12H2,1-2H3
• InChIKey: CZAHFHXLJGLBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2-methoxyethyl)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-[(2-methoxyethyl)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-[(2-methoxyethyl)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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4733411
• LogD (pH = 7.4): 1.7234758
• Log P: 3.6094484
• 摩尔折射率: 110.2374 cm^3
• 极化性: 41.07749 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.24
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5