5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 593992
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)N)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnc(nc1)N)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-25-16-5-4-14(19)7-15(16)17(24)13-3-2-6-23(11-13)10-12-8-21-18(20)22-9-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H2,20,21,22)
• InChIKey: FXJFBSHAHZMFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(5-chloro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.7869215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7884732
• LogD (pH = 7.4): 2.1329951
• Log P: 2.270623
• 摩尔折射率: 99.2244 cm^3
• 极化性: 37.40915 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.01
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4