6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 552872
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(c2nc(sc2)C)cc(=O)[nH]c1c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: Cc1scc(n1)c1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H20N4O2S/c1-13-20-17(12-26-13)16-10-18(24)22-19(21-16)15-4-2-14(3-5-15)11-23-6-8-25-9-7-23/h2-5,10,12H,6-9,11H2,1H3,(H,21,22,24)
• InChIKey: JOYBMOXKGAQUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[4-(4-morpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.033202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14489965
• LogD (pH = 7.4): 1.4116611
• Log P: 1.5335991
• 摩尔折射率: 102.5976 cm^3
• 极化性: 38.552025 Å^3
• 极化表面积: 66.82 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: 1
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4