4-[3-(1H-imidazol-1-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: 322383
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(ncn(c1=O)CCCn1cncc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCCn2cncc2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H17N5OS/c21-15-13-11-2-3-16-8-12(11)22-14(13)18-10-20(15)6-1-5-19-7-4-17-9-19/h4,7,9-10,16H,1-3,5-6,8H2
• InChIKey: GWYQTGBGGPHZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-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-(imidazol-1-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-(1H-imidazol-1-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): -2.5532155
• LogD (pH = 7.4): -0.36256146
• Log P: 0.5924192
• 摩尔折射率: 87.2094 cm^3
• 极化性: 31.87136 Å^3
• 极化表面积: 62.52 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: -0.35
• LOG S: -2.51
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4