N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide

• ChemBase编号: 745508
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nc2c(C(NC(=O)c3cscc3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC(=O)c1cscc1)C
• InChI: InChI=1S/C15H18N4OS/c1-19(2)15-16-8-11-12(4-3-5-13(11)18-15)17-14(20)10-6-7-21-9-10/h6-9,12H,3-5H2,1-2H3,(H,17,20)
• InChIKey: PXYDLUZICOFQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-3-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.998417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.271335
• LogD (pH = 7.4): 2.2784145
• Log P: 2.2785056
• 摩尔折射率: 84.5484 cm^3
• 极化性: 31.034788 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2