2-methoxy-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 658671
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C15H19N5O3S/c1-10-13(24-15(19-10)22-2)14(21)16-8-11-7-12(18-9-17-11)20-3-5-23-6-4-20/h7,9H,3-6,8H2,1-2H3,(H,16,21)
• InChIKey: FOCHDJPRJNNUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-4-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-4-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180103
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8382146
• LogD (pH = 7.4): 0.86285466
• Log P: 0.86317885
• 摩尔折射率: 90.1249 cm^3
• 极化性: 33.493816 Å^3
• 极化表面积: 89.47 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.88
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 5