11-(benzylamino)-4-[(4-methoxyphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 416828
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)OC)sc1c2CCC(C1)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c1-30-20-10-7-18(8-11-20)15-28-16-27-24-23(25(28)29)21-12-9-19(13-22(21)31-24)26-14-17-5-3-2-4-6-17/h2-8,10-11,16,19,26H,9,12-15H2,1H3
• InChIKey: QAXGMMIKUHNDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(benzylamino)-4-[(4-methoxyphenyl)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-(benzylamino)-4-[(4-methoxyphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(benzylamino)-3-(4-methoxybenzyl)-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): 1.5164632
• LogD (pH = 7.4): 2.4845872
• Log P: 4.7098045
• 摩尔折射率: 125.2285 cm^3
• 极化性: 47.040157 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: 3.7
• LOG S: -5.25
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5