N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-2-carboxamide

• ChemBase编号: 664796
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc2c(C(NC(=O)c3sccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cccs1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c1-19(2)10-14(21-17(24)16-4-3-9-26-16)13-12-20-18(22-15(13)11-19)23-5-7-25-8-6-23/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: BCIOSZJDDMBLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]thiophene-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.192181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.774761
• LogD (pH = 7.4): 2.7794507
• Log P: 2.7795107
• 摩尔折射率: 102.4307 cm^3
• 极化性: 38.378998 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3