3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase编号: 724175
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: n1c(N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1cc(C)nc(n1)N)Cl
• InChI: InChI=1S/C20H26ClN5O2/c1-13-10-18(25-20(22)23-13)26-9-3-4-14(12-26)5-8-19(27)24-16-11-15(21)6-7-17(16)28-2/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,24,27)(H2,22,23,25)
• InChIKey: BWJPGUVGPKFKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• 别名: 3-[1-(2-amino-6-methyl-4-pyrimidinyl)-3-piperidinyl]-N-(5-chloro-2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.302477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5561336
• LogD (pH = 7.4): 2.6918344
• Log P: 3.398377
• 摩尔折射率: 113.7286 cm^3
• 极化性: 41.782925 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.08
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5