11-(cyclopropylamino)-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: 701023
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NC1CC1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NC1CC1
• InChI: InChI=1S/C21H23N3OS/c1-13-2-4-14(5-3-13)11-24-12-22-20-19(21(24)25)17-9-8-16(10-18(17)26-20)23-15-6-7-15/h2-5,12,15-16,23H,6-11H2,1H3
• InChIKey: FMFHIECNMBQDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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): 0.9386453
• LogD (pH = 7.4): 1.975012
• Log P: 4.1219883
• 摩尔折射率: 106.4051 cm^3
• 极化性: 39.650608 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: 2.6
• LOG S: -4.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4