N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 795660
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-16-23-15-19(20(24-16)17-9-4-2-5-10-17)21(25)22-13-8-14-26-18-11-6-3-7-12-18/h2,4-5,9-10,15,18H,3,6-8,11-14H2,1H3,(H,22,25)
• InChIKey: FIYOHLIOQFWMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.03
• LOG S: -4.37
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.2623763
• LogD (pH = 7.4): 3.2625387
• Log P: 3.2625408
• 摩尔折射率: 103.0091 cm^3
• 极化性: 40.63947 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.031635
• 质子受体: 4
• 质子供体: 1