4-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 358179
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c12c(ncn(c1=O)CCc1nc3c(s1)CCC3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2sc3c(n2)CCC3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H18N4OS2/c22-17-15-10-4-6-18-8-13(10)24-16(15)19-9-21(17)7-5-14-20-11-2-1-3-12(11)23-14/h9,18H,1-8H2
• InChIKey: MKEKTKYITUMBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-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-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-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): -0.28047362
• LogD (pH = 7.4): 1.446759
• Log P: 2.3330185
• 摩尔折射率: 96.6464 cm^3
• 极化性: 35.644844 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: 1.22
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3