2-[(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)amino]acetamide

• ChemBase编号: 684923
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(NCC(=O)N)CC1
• Canonical SMILES: NC(=O)CNC1CCN(CC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H24N6O2/c1-12-17(24-8-5-14(6-9-24)21-10-16(19)25)22-11-23-18(12)26-15-4-3-7-20-13(15)2/h3-4,7,11,14,21H,5-6,8-10H2,1-2H3,(H2,19,25)
• InChIKey: TXHRADYZEKYWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)amino]acetamide
• IUPAC传统名: 2-[(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)amino]acetamide
• 别名: N~2~-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.339545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.671547
• LogD (pH = 7.4): -0.875806
• Log P: 0.58889955
• 摩尔折射率: 99.5577 cm^3
• 极化性: 37.55427 Å^3
• 极化表面积: 106.26 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6