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

• ChemBase编号: 676943
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H24N4O2S/c1-14-10-17(24)21-19(20-14)26-13-18(25)22(2)11-15-8-9-23(12-15)16-6-4-3-5-7-16/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,20,21,24)
• InChIKey: NTRRIDHDBHZRPI-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-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.70323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6977373
• LogD (pH = 7.4): 1.8285873
• Log P: 1.8494835
• 摩尔折射率: 107.0037 cm^3
• 极化性: 39.951324 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6