N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 660659
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1cnc(nc1O)COc1ccccc1)(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,13-23(3)4)12-21-17(24)15-10-20-16(22-18(15)25)11-26-14-8-6-5-7-9-14/h5-10H,11-13H2,1-4H3,(H,21,24)(H,20,22,25)
• InChIKey: AFTMTIDYRNSIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.596405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27595598
• LogD (pH = 7.4): 1.2294945
• Log P: 2.9644923
• 摩尔折射率: 101.2221 cm^3
• 极化性: 38.51839 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8