7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 383814
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(ncn(c1=O)Cc1n3c(nn1)CCCCC3)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H17N5OS/c1-10-8-22-14-13(10)16-9-19(15(14)21)7-12-18-17-11-5-3-2-4-6-20(11)12/h8-9H,2-7H2,1H3
• InChIKey: MDWCRAGPOUHXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thieno[3,2-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): 1.555847
• LogD (pH = 7.4): 1.5563136
• Log P: 1.5563196
• 摩尔折射率: 88.2725 cm^3
• 极化性: 31.170153 Å^3
• 极化表面积: 63.38 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: 0.84
• LOG S: -2.21
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2