N-(cyclopropylmethyl)-4-hydroxy-N-(2-methoxyethyl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 505089
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N(CC2CC2)CCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccc1)CC1CC1
• InChI: InChI=1S/C18H21N3O3/c1-24-10-9-21(12-13-7-8-13)18(23)15-11-19-16(20-17(15)22)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
• InChIKey: SLSWAZQMLGKIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-hydroxy-N-(2-methoxyethyl)-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-hydroxy-N-(2-methoxyethyl)-2-phenylpyrimidine-5-carboxamide
• 别名: N-(cyclopropylmethyl)-4-hydroxy-N-(2-methoxyethyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2782233
• LogD (pH = 7.4): 3.2780514
• Log P: 3.2782269
• 摩尔折射率: 102.2851 cm^3
• 极化性: 35.117153 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.82
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7