2-amino-4-ethyl-N-methyl-N-(quinolin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 491265
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N(Cc2c3c(ncc2)cccc3)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1ccnc2c1cccc2)C)N
• InChI: InChI=1S/C17H18N4OS/c1-3-13-15(23-17(18)20-13)16(22)21(2)10-11-8-9-19-14-7-5-4-6-12(11)14/h4-9H,3,10H2,1-2H3,(H2,18,20)
• InChIKey: UECDEASMFFKOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-methyl-N-(quinolin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-methyl-N-(quinolin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-methyl-N-(quinolin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.809497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5982177
• LogD (pH = 7.4): 2.631389
• Log P: 2.6318283
• 摩尔折射率: 91.8483 cm^3
• 极化性: 35.56796 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.63
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4