2-(phenylamino)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 438970
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(scc1CCNC(=O)c1cnc(nc1)Nc1ccccc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-13(2)18-23-16(12-26-18)8-9-20-17(25)14-10-21-19(22-11-14)24-15-6-4-3-5-7-15/h3-7,10-13H,8-9H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: MGRWVOSXXHZXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.756805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3099105
• LogD (pH = 7.4): 3.311084
• Log P: 3.311101
• 摩尔折射率: 102.7699 cm^3
• 极化性: 38.610985 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7