2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 677804
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(c(C(=O)NC(CCc2ccc(cc2)OC)C)cnc1C1CC1)O
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C19H23N3O3/c1-12(3-4-13-5-9-15(25-2)10-6-13)21-18(23)16-11-20-17(14-7-8-14)22-19(16)24/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,21,23)(H,20,22,24)
• InChIKey: VFPBELHUGDUMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[3-(4-methoxyphenyl)-1-methylpropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9148903
• LogD (pH = 7.4): 3.9147604
• Log P: 3.9148939
• 摩尔折射率: 95.866 cm^3
• 极化性: 36.191204 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7