N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 698424
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c1-18(2)10-14(20-16(23)4-9-25-3)13-12-19-17(21-15(13)11-18)22-5-7-24-8-6-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: WCDPNEGOJNGFEG-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]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.216327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0658474
• LogD (pH = 7.4): 2.070538
• Log P: 2.0705984
• 摩尔折射率: 101.9515 cm^3
• 极化性: 38.896095 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: 2.01
• LOG S: -4.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4