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

• ChemBase编号: 703305
• 分子式: C13H15N7OS2
• 平均质量: 349.4345
• 单一同位素质量: 349.07795014
• SMILES: c12c(ncn(c1=O)CCSc1n(nnn1)C)sc1c2CCNC1
• Canonical SMILES: Cn1nnnc1SCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C13H15N7OS2/c1-19-13(16-17-18-19)22-5-4-20-7-15-11-10(12(20)21)8-2-3-14-6-9(8)23-11/h7,14H,2-6H2,1H3
• InChIKey: HVDLWQBOINVHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]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-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]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-[(1-methyl-1H-tetrazol-5-yl)thio]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

• Log P: 0.859501
• 摩尔折射率: 104.4045 cm^3
• 极化性: 33.209297 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.753107
• LogD (pH = 7.4): -0.026668862

Provided by Chembridge

• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1