N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 598509
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(c1cnc(nc1)C)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-12-17-10-14(11-18-12)16(21)19(2)9-8-15(20)13-6-4-3-5-7-13/h3-7,10-11,15,20H,8-9H2,1-2H3
• InChIKey: SRAUCBFZSIHFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9712125
• LogD (pH = 7.4): 0.9712307
• Log P: 0.9712309
• 摩尔折射率: 81.659 cm^3
• 极化性: 30.717445 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.03
• LOG S: -2.62
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5