1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 509254
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N6O2S/c25-16(11-24-6-1-4-20-18(24)26)22-7-2-14(3-8-22)17-19-5-9-23(17)10-15-12-27-13-21-15/h1,4-6,9,12-14H,2-3,7-8,10-11H2
• InChIKey: PJHURTXRWXVHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)pyrimidin-2-one
• 别名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.237286
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9966861
• LogD (pH = 7.4): -0.36901987
• Log P: -0.34162682
• 摩尔折射率: 101.0629 cm^3
• 极化性: 38.051247 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.51
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5