methyl 5-cyano-6-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-methylpyridine-3-carboxylate

• ChemBase编号: 701165
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N1CCCC(CC1)(O)CN(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-13-15(17(23)25-4)10-14(11-19)16(20-13)22-8-5-6-18(24,7-9-22)12-21(2)3/h10,24H,5-9,12H2,1-4H3
• InChIKey: UAHTWMLAWJGGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 14.369633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1469564
• LogD (pH = 7.4): -0.82855535
• Log P: 1.2268536
• 摩尔折射率: 97.2592 cm^3
• 极化性: 36.60253 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.54
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5