2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 662734
• 分子式: C18H19Cl2N3O2
• 平均质量: 380.26836
• 单一同位素质量: 379.08543222
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O2/c1-11-5-2-3-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-4-7-15(12)20/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,21,22,24)
• InChIKey: YFIYLMHBXXKWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(2-methylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.853493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.940792
• LogD (pH = 7.4): 4.9406457
• Log P: 4.9407945
• 摩尔折射率: 99.4052 cm^3
• 极化性: 37.46763 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.64
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3