11-acetyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 395430
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(ncn(c1=O)Cc1nn(c(c1)C)C)sc1c2CCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1nn(c(c1)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-6-12(19-20(10)3)7-22-9-18-16-15(17(22)24)13-4-5-21(11(2)23)8-14(13)25-16/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: PSHAGCJTXUJDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-acetyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-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: 11-acetyl-4-[(1,5-dimethylpyrazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-acetyl-3-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-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: 0
• LogD (pH = 5.5): 0.6686145
• LogD (pH = 7.4): 0.6688383
• Log P: 0.6688412
• 摩尔折射率: 108.1129 cm^3
• 极化性: 35.196606 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.43
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2