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

• ChemBase编号: 521764
• 分子式: C25H26N4OS
• 平均质量: 430.56514
• 单一同位素质量: 430.18273247
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1cccnc1
• InChI: InChI=1S/C25H26N4OS/c1-17-4-6-19(7-5-17)15-29-16-28-24-23(25(29)30)21-9-8-20(13-22(21)31-24)27-12-10-18-3-2-11-26-14-18/h2-7,11,14,16,20,27H,8-10,12-13,15H2,1H3
• InChIKey: HJOAAVFRXWWKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-{[2-(pyridin-3-yl)ethyl]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: 4-[(4-methylphenyl)methyl]-11-{[2-(pyridin-3-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-methylbenzyl)-7-{[2-(3-pyridinyl)ethyl]amino}-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): 1.232295
• LogD (pH = 7.4): 2.0102205
• Log P: 4.4518857
• 摩尔折射率: 126.4046 cm^3
• 极化性: 47.15553 Å^3
• 极化表面积: 57.59 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: 2.7
• LOG S: -5.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6