1-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 490808
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: n1c(N2CCN(Cc3cnc(Cl)cc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H23ClN6O/c19-16-2-1-14(11-21-16)12-23-7-9-24(10-8-23)18-20-5-3-17(22-18)25-6-4-15(26)13-25/h1-3,5,11,15,26H,4,6-10,12-13H2
• InChIKey: DEXPOGZPFFQDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.67282194
• LogD (pH = 7.4): 1.9318348
• Log P: 1.9753087
• 摩尔折射率: 105.0698 cm^3
• 极化性: 38.72437 Å^3
• 极化表面积: 68.62 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: 0.99
• LOG S: -1.77
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4