N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 827678
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1cnc(nc1)N1CCOCC1)C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)N1CCOCC1)C)c1scc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-10-24-14(19-11)12(2)20(3)15(22)13-8-17-16(18-9-13)21-4-6-23-7-5-21/h8-10,12H,4-7H2,1-3H3
• InChIKey: ZFPSSQJRSNYKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0724481
• LogD (pH = 7.4): 1.0726218
• Log P: 1.0726241
• 摩尔折射率: 93.2766 cm^3
• 极化性: 34.57392 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4