4-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 313927
• 分子式: C26H25ClFN5
• 平均质量: 461.9616032
• 单一同位素质量: 461.17825173
• SMILES: n1(c(CN2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1cccn1c1ccc(cn1)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C26H25ClFN5/c1-18-29-15-24(19-6-9-22(28)10-7-19)26(31-18)20-4-2-12-32(16-20)17-23-5-3-13-33(23)25-11-8-21(27)14-30-25/h3,5-11,13-15,20H,2,4,12,16-17H2,1H3
• InChIKey: KEVVWRCPHYUWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5781708
• LogD (pH = 7.4): 4.3374424
• Log P: 5.5988293
• 摩尔折射率: 140.067 cm^3
• 极化性: 50.538692 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5