4-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 714505
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-])c1cccc(c1)OC
• InChI: InChI=1S/C25H28N4O4S/c1-32-13-14-34-25-26-16-22(19-5-3-7-21(15-19)33-2)23(27-25)20-6-4-10-28(17-20)24(30)18-8-11-29(31)12-9-18/h3,5,7-9,11-12,15-16,20H,4,6,10,13-14,17H2,1-2H3
• InChIKey: HBTLXTTWGJSEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9167527
• LogD (pH = 7.4): 1.9167744
• Log P: 1.9167746
• 摩尔折射率: 134.5342 cm^3
• 极化性: 51.76773 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -5.9
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6