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

• ChemBase编号: 451766
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H16N6O2S/c22-13-8(5-18-15(23)21-13)1-4-17-12-11-9-2-3-16-6-10(9)24-14(11)20-7-19-12/h5,7,16H,1-4,6H2,(H,17,19,20)(H2,18,21,22,23)
• InChIKey: GMHILAJBWXUUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.045251
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.8565369
• LogD (pH = 7.4): -1.3517882
• Log P: -0.13680173
• 摩尔折射率: 91.4588 cm^3
• 极化性: 33.99713 Å^3
• 极化表面积: 108.04 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: 5
• 质子供体: 4
• Log P: 0.07
• LOG S: -3.08
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 4