4-{[2-(propan-2-yl)-1,3-thiazol-4-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: 605914
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c12c(ncn(c1=O)Cc1nc(sc1)C(C)C)sc1c2CCNC1
• Canonical SMILES: CC(c1scc(n1)Cn1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C16H18N4OS2/c1-9(2)14-19-10(7-22-14)6-20-8-18-15-13(16(20)21)11-3-4-17-5-12(11)23-15/h7-9,17H,3-6H2,1-2H3
• InChIKey: JRNAOEUMZIAKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(propan-2-yl)-1,3-thiazol-4-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-isopropyl-1,3-thiazol-4-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-isopropyl-1,3-thiazol-4-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): -0.16044849
• LogD (pH = 7.4): 1.5717673
• Log P: 2.4568572
• 摩尔折射率: 93.3444 cm^3
• 极化性: 34.605957 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: 1.09
• LOG S: -2.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3