4-amino-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 417551
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)c1cc(N)ccn1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)c1nccc(c1)N)C(C)C)OC
• InChI: InChI=1S/C19H25N3O4/c1-12(2)22(19(23)15-9-14(20)6-7-21-15)11-13-8-17(25-4)18(26-5)10-16(13)24-3/h6-10,12H,11H2,1-5H3,(H2,20,21)
• InChIKey: ZEYXZHQTWIFETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-isopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyridine-2-carboxamide
• 别名: 4-amino-N-isopropyl-N-(2,4,5-trimethoxybenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5446775
• LogD (pH = 7.4): 1.6340544
• Log P: 1.6353325
• 摩尔折射率: 100.2709 cm^3
• 极化性: 37.933247 Å^3
• 极化表面积: 86.91 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: 1
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 86.91 Å^2
• 可自由旋转的化学键: 7