N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 744227
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c1-2-3-15-20-13(10-24-15)16(22)17-9-12-8-14(19-11-18-12)21-4-6-23-7-5-21/h8,10-11H,2-7,9H2,1H3,(H,17,22)
• InChIKey: UZWSIBKAVMDWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7018443
• LogD (pH = 7.4): 1.7264864
• Log P: 1.7268101
• 摩尔折射率: 93.1094 cm^3
• 极化性: 34.579784 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: 0.29
• LOG S: -3.29
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6