6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 458246
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-11-8-13(27-2)5-6-14(11)16(26)12-4-3-7-25(9-12)18-15-17(22-10-21-15)23-19(20)24-18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H3,20,21,22,23,24)
• InChIKey: LGOBIXWIXVLFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-9H-purin-2-amine
• 别名: [1-(2-amino-9H-purin-6-yl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.598487
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.594514
• LogD (pH = 7.4): 2.5923505
• Log P: 2.5948243
• 摩尔折射率: 104.5233 cm^3
• 极化性: 38.731236 Å^3
• 极化表面积: 110.02 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4