4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 513091
• 分子式: C19H16N4OS2
• 平均质量: 380.48654
• 单一同位素质量: 380.07655315
• SMILES: c12c(ncn(c1=O)Cc1sc(nc1)c1ccccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS2/c24-19-16-14-6-7-20-9-15(14)26-18(16)22-11-23(19)10-13-8-21-17(25-13)12-4-2-1-3-5-12/h1-5,8,11,20H,6-7,9-10H2
• InChIKey: QXVGEERPSGTIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): 0.5541129
• LogD (pH = 7.4): 2.2808516
• Log P: 3.166008
• 摩尔折射率: 115.1102 cm^3
• 极化性: 39.393097 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3