N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 360648
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1cc2nc(n(c2cc1)C)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-7-16(24)22-18(20-10)26-11(2)17(25)19-9-13-5-6-15-14(8-13)21-12(3)23(15)4/h5-8,11H,9H2,1-4H3,(H,19,25)(H,20,22,24)
• InChIKey: KOVWSWXRZVMHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.696832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91726047
• LogD (pH = 7.4): 1.5356281
• Log P: 1.5765285
• 摩尔折射率: 103.3936 cm^3
• 极化性: 40.00245 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5