2-amino-N-methyl-4-phenyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 700242
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H21N5OS/c1-12(2)17-22-14(11-26-17)10-24(3)18(25)15-9-21-19(20)23-16(15)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H2,20,21,23)
• InChIKey: QJEFTQJRFRGXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.804831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0601654
• LogD (pH = 7.4): 3.0619652
• Log P: 3.0619884
• 摩尔折射率: 103.9456 cm^3
• 极化性: 39.95568 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5