N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 417855
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H21N3O2/c1-2-4-17-16(10-19-12-20-17)18(23)21(14-7-8-14)11-13-5-3-6-15(22)9-13/h3,5-6,9-10,12,14,22H,2,4,7-8,11H2,1H3
• InChIKey: MHBYLZLQBNVSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5106065
• LogD (pH = 7.4): 2.5065203
• Log P: 2.510675
• 摩尔折射率: 89.2182 cm^3
• 极化性: 33.655914 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.04
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6