5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

• ChemBase编号: 447050
• 分子式: C17H18Cl2N4O2
• 平均质量: 381.25642
• 单一同位素质量: 380.0806812
• SMILES: C(=O)(c1c(nc(nc1)c1cc(cc(c1)Cl)Cl)O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H18Cl2N4O2/c18-11-5-10(6-12(19)7-11)15-21-9-14(16(24)22-15)17(25)23-4-2-1-3-13(23)8-20/h5-7,9,13H,1-4,8,20H2,(H,21,22,24)
• InChIKey: RUDKVQAYTMLOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• 别名: 5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-(3,5-dichlorophenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.780352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74571776
• LogD (pH = 7.4): 2.0648263
• Log P: 3.7061174
• 摩尔折射率: 108.6712 cm^3
• 极化性: 37.898277 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.82
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3