2-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 739038
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1c(N2CCN(C(=O)C3CN(CC(=O)N)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H27N7O2/c1-12-9-15(21-17(19)20-12)23-5-7-24(8-6-23)16(26)13-3-2-4-22(10-13)11-14(18)25/h9,13H,2-8,10-11H2,1H3,(H2,18,25)(H2,19,20,21)
• InChIKey: BSTKFEYYMNQZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(2-amino-6-methyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.124138
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7232375
• LogD (pH = 7.4): -1.9322884
• Log P: -0.878945
• 摩尔折射率: 100.5027 cm^3
• 极化性: 37.215393 Å^3
• 极化表面积: 121.68 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.5
• 极化表面积: 121.68 Å^2
• 可自由旋转的化学键: 4