2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 603032
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(CC(=O)N2CC(Nc3ccccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H25N5O/c1-13-17(14(2)22-19(20)21-13)11-18(25)24-10-6-9-16(12-24)23-15-7-4-3-5-8-15/h3-5,7-8,16,23H,6,9-12H2,1-2H3,(H2,20,21,22)
• InChIKey: KGBLSGYJNBHRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 5-[2-(3-anilino-1-piperidinyl)-2-oxoethyl]-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95871705
• LogD (pH = 7.4): 1.177233
• Log P: 1.1805573
• 摩尔折射率: 100.9689 cm^3
• 极化性: 37.309357 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4