N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 596265
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(CC2CN(CC2)CC)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CC1CCN(C1)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-24-11-10-16(13-24)14-25(5-2)21(27)18-12-22-19(23-20(18)26)17-8-6-15(3)7-9-17/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,22,23,26)
• InChIKey: BYRFIIDAPZWUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9677105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62665546
• LogD (pH = 7.4): 2.2511432
• Log P: 3.9307342
• 摩尔折射率: 119.4073 cm^3
• 极化性: 41.3947 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6