2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 677871
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1cccnc1Oc1ccc(nc1)C)N
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-15(26-18(19)23-14)16(24)22-9-12-5-4-8-20-17(12)25-13-7-6-11(2)21-10-13/h4-8,10H,3,9H2,1-2H3,(H2,19,23)(H,22,24)
• InChIKey: UGSGRSFTZBIECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.208744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9021839
• LogD (pH = 7.4): 2.039191
• Log P: 2.0412676
• 摩尔折射率: 99.8623 cm^3
• 极化性: 37.458637 Å^3

Provided by Chembridge

• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.32