6-(3-methylpyrazin-2-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 490788
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCSCC2)ccc1)c1nccnc1C
• Canonical SMILES: Cc1nccnc1c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C20H21N5OS/c1-14-19(22-6-5-21-14)17-12-18(26)24-20(23-17)16-4-2-3-15(11-16)13-25-7-9-27-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,26)
• InChIKey: KXWMXZMLXSJWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methylpyrazin-2-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(3-methylpyrazin-2-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(3-methylpyrazin-2-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.05482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2691828
• LogD (pH = 7.4): 0.45757505
• Log P: 0.7727332
• 摩尔折射率: 109.5118 cm^3
• 极化性: 41.345547 Å^3
• 极化表面积: 70.48 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: 1.47
• LOG S: -3.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4