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

• ChemBase编号: 500944
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: c1(ncc(C(=O)NCc2nc(sc2)CSC)cn1)N1CCOCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O2S2/c1-23-10-13-19-12(9-24-13)8-16-14(21)11-6-17-15(18-7-11)20-2-4-22-5-3-20/h6-7,9H,2-5,8,10H2,1H3,(H,16,21)
• InChIKey: KFBYGVMOJLNLKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8936575
• LogD (pH = 7.4): 0.8937568
• Log P: 0.8937584
• 摩尔折射率: 96.3662 cm^3
• 极化性: 35.89014 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.99
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6