N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 667101
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CSCCN1CCCC1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CSCCN1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-21(17(23)13-25-11-10-22-8-4-5-9-22)12-16-19-15-7-3-2-6-14(15)18(24)20-16/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20,24)
• InChIKey: NTCQMNDVMQIMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 9.715967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4592333
• LogD (pH = 7.4): -0.8107354
• Log P: 0.35496613
• 摩尔折射率: 103.3336 cm^3
• 极化性: 38.474613 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7