2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 659937
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C19H24N4O2/c1-12-9-15(10-13(2)18(12)25-3)17(24)14-5-4-8-23(11-14)19-21-7-6-16(20)22-19/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: XOKSIXJIKVQPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: [1-(4-aminopyrimidin-2-yl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.485659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1982229
• LogD (pH = 7.4): 3.2734356
• Log P: 3.4545255
• 摩尔折射率: 100.7014 cm^3
• 极化性: 36.830914 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: 4.08
• LOG S: -5.17
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4