3-methyl-4-oxo-N-[2-(propylsulfanyl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 651158
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCSCCC)cc2
• Canonical SMILES: CCCSCCNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-3-7-21-8-6-16-14(19)11-4-5-12-13(9-11)17-10-18(2)15(12)20/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,19)
• InChIKey: VWGOJNJQQXPNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[2-(propylsulfanyl)ethyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[2-(propylsulfanyl)ethyl]quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-[2-(propylthio)ethyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.948632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5903076
• LogD (pH = 7.4): 1.5906513
• Log P: 1.5906557
• 摩尔折射率: 88.2189 cm^3
• 极化性: 31.938211 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.5
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6