2-amino-6-cyclopentyl-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 788058
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(c(nc(c1)C1CCCC1)N)C#N)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1cc(nc(c1C#N)N)C1CCCC1)OC
• InChI: InChI=1S/C20H23N3O3/c1-24-17-10-19(26-3)18(25-2)9-14(17)13-8-16(12-6-4-5-7-12)23-20(22)15(13)11-21/h8-10,12H,4-7H2,1-3H3,(H2,22,23)
• InChIKey: WAYNATATRQLMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-4-(2,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.483515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3472908
• LogD (pH = 7.4): 3.3516605
• Log P: 3.3517165
• 摩尔折射率: 100.3551 cm^3
• 极化性: 39.307796 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.35
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5