7,8-dimethyl-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 686873
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(c1nnn[nH]1)C
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C(c1nnn[nH]1)C
• InChI: InChI=1S/C13H14N6O/c1-7-4-5-10-11(8(7)2)14-6-19(13(10)20)9(3)12-15-17-18-16-12/h4-6,9H,1-3H3,(H,15,16,17,18)
• InChIKey: WIVDJGGWYWBLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinazolin-4-one
• 别名: 7,8-dimethyl-3-[1-(1H-tetrazol-5-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 4.0354414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35112613
• LogD (pH = 7.4): -0.006893027
• Log P: 1.3854198
• 摩尔折射率: 78.5726 cm^3
• 极化性: 26.9005 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: 0.3
• LOG S: -2.74
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2