N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 616950
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H19N5O3S/c1-10-8-15(24)22-18(19-10)27-11(2)17(26)23(3)9-14-20-13-7-5-4-6-12(13)16(25)21-14/h4-8,11H,9H2,1-3H3,(H,19,22,24)(H,20,21,25)
• InChIKey: PURDYIZYZVVQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.6497755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91682315
• LogD (pH = 7.4): 0.89644
• Log P: 0.9175021
• 摩尔折射率: 106.2606 cm^3
• 极化性: 38.7179 Å^3
• 极化表面积: 103.23 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: 1.31
• LOG S: -3.13
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 5