N,2-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 839789
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-18-7-15(16(22)19-11)17(23)21(3)8-12-4-5-13-9-20(2)10-14(13)6-12/h4-7H,8-10H2,1-3H3,(H,18,19,22)
• InChIKey: FIBMEBCYRLLAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N,2-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.055659
• LogD (pH = 7.4): -0.3562942
• Log P: -0.07911001
• 摩尔折射率: 88.7495 cm^3
• 极化性: 33.548115 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3