2-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 458075
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C18H18N4O3S/c1-11-15(26-18(19)22-11)16(23)21-10-12-6-5-9-20-17(12)25-14-8-4-3-7-13(14)24-2/h3-9H,10H2,1-2H3,(H2,19,22)(H,21,23)
• InChIKey: WAYXGBQIMPRNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.26517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2668607
• LogD (pH = 7.4): 2.269331
• Log P: 2.2693627
• 摩尔折射率: 99.264 cm^3
• 极化性: 37.27536 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.48
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5