6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 440221
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1ncnc(c1)N
• InChI: InChI=1S/C18H22N4O2/c1-12-8-14(24-2)5-6-15(12)18(23)13-4-3-7-22(10-13)17-9-16(19)20-11-21-17/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H2,19,20,21)
• InChIKey: VKWCUAXMRZQNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: [1-(6-aminopyrimidin-4-yl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.551208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2638787
• LogD (pH = 7.4): 2.6025953
• Log P: 2.8567758
• 摩尔折射率: 96.0277 cm^3
• 极化性: 35.061928 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4