5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 367646
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H24N4O2/c1-13-8-16(25-2)5-6-17(13)18(24)15-4-3-7-23(12-15)11-14-9-21-19(20)22-10-14/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: RILHUZYGBWLUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.367855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40235785
• LogD (pH = 7.4): 1.9355519
• Log P: 2.1799996
• 摩尔折射率: 99.4608 cm^3
• 极化性: 37.292107 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: 2.39
• LOG S: -2.6
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4