1-(4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl)-3-methylbutan-1-one

• ChemBase编号: 745930
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C21H29N5O/c1-14(2)13-20(27)26-11-8-17(9-12-26)24-21-22-10-7-19(25-21)18-6-5-15(3)23-16(18)4/h5-7,10,14,17H,8-9,11-13H2,1-4H3,(H,22,24,25)
• InChIKey: BKMLSIRGSVFODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl)-3-methylbutan-1-one
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.057718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4749727
• LogD (pH = 7.4): 1.9538459
• Log P: 1.9652673
• 摩尔折射率: 108.1512 cm^3
• 极化性: 42.162743 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5