2-(ethylamino)-N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 747125
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(ncc(s1)CNC(=O)c1cnc(nc1)NCC)c1c(OC)cccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cnc(s1)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O2S/c1-3-19-18-22-8-12(9-23-18)16(24)20-10-13-11-21-17(26-13)14-6-4-5-7-15(14)25-2/h4-9,11H,3,10H2,1-2H3,(H,20,24)(H,19,22,23)
• InChIKey: UARSERFTVZELFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.489224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0150142
• LogD (pH = 7.4): 2.0152252
• Log P: 2.0152283
• 摩尔折射率: 112.7557 cm^3
• 极化性: 38.22671 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7