4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 770447
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-15(24-17(18-2)20-12)16(22)21(11-14-7-5-9-23-14)10-13-6-3-4-8-19-13/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,18,20)
• InChIKey: WLHZFOPXIMKOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-2-(methylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.833006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3398722
• LogD (pH = 7.4): 1.3575007
• Log P: 1.3577304
• 摩尔折射率: 94.3691 cm^3
• 极化性: 35.43393 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6