5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 372918
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c12c(ncn(c1=O)CCc1c(=O)[nH]c(=O)[nH]c1)sc1c2CCNC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H15N5O3S/c21-12-8(5-17-15(23)19-12)2-4-20-7-18-13-11(14(20)22)9-1-3-16-6-10(9)24-13/h5,7,16H,1-4,6H2,(H2,17,19,21,23)
• InChIKey: PIJSQABZDQOEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(4-oxo-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.735147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9204273
• LogD (pH = 7.4): -1.1959342
• Log P: -0.44995514
• 摩尔折射率: 88.9983 cm^3
• 极化性: 32.545986 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.89
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 3