N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 509715
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H23N5O2S/c1-10-8-16(24)23-18(20-10)26-12(3)17(25)19-9-15-21-11(2)13-6-4-5-7-14(13)22-15/h8,12H,4-7,9H2,1-3H3,(H,19,25)(H,20,23,24)
• InChIKey: FIEQQCDUGONDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.695612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1825707
• LogD (pH = 7.4): 2.1633997
• Log P: 2.1829605
• 摩尔折射率: 102.9706 cm^3
• 极化性: 38.65417 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5