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

• ChemBase编号: 489495
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(N2CCN(C(=O)C3CN(C(=O)C)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H26N6O2/c1-12-10-15(20-17(18)19-12)21-6-8-22(9-7-21)16(25)14-4-3-5-23(11-14)13(2)24/h10,14H,3-9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: XFXBAPACTMUNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.161107
• LogD (pH = 7.4): -1.0136706
• Log P: -0.3230914
• 摩尔折射率: 96.8671 cm^3
• 极化性: 35.685898 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.87
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2