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

• ChemBase编号: 507695
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NC(C)C
• Canonical SMILES: CC(NC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H25N3OS/c1-13(2)23-16-8-9-17-18(10-16)26-20-19(17)21(25)24(12-22-20)11-15-6-4-14(3)5-7-15/h4-7,12-13,16,23H,8-11H2,1-3H3
• InChIKey: ASLUTYFKXVRPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-[(propan-2-yl)amino]-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-(isopropylamino)-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-(isopropylamino)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2117444
• LogD (pH = 7.4): 1.9297756
• Log P: 4.429807
• 摩尔折射率: 108.3613 cm^3
• 极化性: 40.37812 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3