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

• ChemBase编号: 528187
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c12c(ncn(c1=O)CCCc1c(ncs1)C)sc1c2CCNC1
• Canonical SMILES: Cc1ncsc1CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H18N4OS2/c1-10-12(22-9-19-10)3-2-6-20-8-18-15-14(16(20)21)11-4-5-17-7-13(11)23-15/h8-9,17H,2-7H2,1H3
• InChIKey: NZIJSYIOZIBIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-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-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-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): -0.607276
• LogD (pH = 7.4): 1.1195105
• Log P: 2.005838
• 摩尔折射率: 94.1101 cm^3
• 极化性: 34.605408 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4