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

• ChemBase编号: 714397
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(ncn(c1=O)C(c1nnn[nH]1)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C(c1nnn[nH]1)C
• InChI: InChI=1S/C14H16N6OS/c1-7-3-4-9-10(5-7)22-13-11(9)14(21)20(6-15-13)8(2)12-16-18-19-17-12/h6-8H,3-5H2,1-2H3,(H,16,17,18,19)
• InChIKey: RNQDATQIMFLVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-4-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-3-[1-(1H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 4.031914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1411632
• LogD (pH = 7.4): 0.78437483
• Log P: 2.3887622
• 摩尔折射率: 86.7248 cm^3
• 极化性: 30.42682 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2