2-(pyridin-3-yl)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 442822
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H17N7O2/c26-16-14(12-22-15(23-16)13-3-1-4-19-11-13)17(27)24-7-9-25(10-8-24)18-20-5-2-6-21-18/h1-6,11-12H,7-10H2,(H,22,23,26)
• InChIKey: YTGQLOYLGKQHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-3-yl)-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-3-yl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.740805
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8770223
• LogD (pH = 7.4): 1.8867813
• Log P: 1.8871034
• 摩尔折射率: 110.3016 cm^3
• 极化性: 36.98197 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 3