N-[3-(2-methoxyphenyl)-3-methylpentyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 624851
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)NCCC(c2c(OC)cccc2)(CC)C)c(ncnc1)C
• Canonical SMILES: CCC(c1ccccc1OC)(CCNC(=O)c1cncnc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-19(3,16-8-6-7-9-17(16)24-4)10-11-21-18(23)15-12-20-13-22-14(15)2/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,23)
• InChIKey: BFJMAZQVQMJJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5870657
• LogD (pH = 7.4): 2.5870879
• Log P: 2.5870886
• 摩尔折射率: 95.3454 cm^3
• 极化性: 36.297318 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7