2-(pyridin-2-yl)-6-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 848305
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c([nH]c(=O)cc1C1CCN(Cc2nccs2)CC1)c1ncccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccn1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H19N5OS/c24-16-11-15(21-18(22-16)14-3-1-2-6-19-14)13-4-8-23(9-5-13)12-17-20-7-10-25-17/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,21,22,24)
• InChIKey: MITDFANWNQOIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-6-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(pyridin-2-yl)-6-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-pyridin-2-yl-6-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.780083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7090676
• LogD (pH = 7.4): 0.9209458
• Log P: 1.1172171
• 摩尔折射率: 97.9789 cm^3
• 极化性: 36.980957 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: 0.43
• LOG S: -2.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4