N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 456574
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc2c(C(NC(=O)c3sc(cc3)COC)CCC2)cn1)N(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-21(2)17-18-9-12-13(5-4-6-14(12)20-17)19-16(22)15-8-7-11(24-15)10-23-3/h7-9,13H,4-6,10H2,1-3H3,(H,19,22)
• InChIKey: ABDSFWAPECGHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.944279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4119904
• LogD (pH = 7.4): 2.41907
• Log P: 2.4191613
• 摩尔折射率: 95.6837 cm^3
• 极化性: 35.428715 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3