N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 591210
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1c(cc(nc1N)N1CCC(CNC(=O)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C17H29N7O/c1-13(25)19-12-14-3-5-23(6-4-14)15-11-16(21-17(18)20-15)24-9-7-22(2)8-10-24/h11,14H,3-10,12H2,1-2H3,(H,19,25)(H2,18,20,21)
• InChIKey: WAZZWWKXJKOHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.272353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2524683
• LogD (pH = 7.4): 0.28522697
• Log P: 0.64234304
• 摩尔折射率: 102.5466 cm^3
• 极化性: 37.184002 Å^3
• 极化表面积: 90.62 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: 2
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4