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

• ChemBase编号: 525578
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1c(N2CCN(C(=O)C3CCN(C(=O)COC)CC3)CC2)cc(nc1N)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H28N6O3/c1-13-11-15(21-18(19)20-13)22-7-9-24(10-8-22)17(26)14-3-5-23(6-4-14)16(25)12-27-2/h11,14H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: QQDSUXBYEZSEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.018328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.491136
• LogD (pH = 7.4): -1.3436996
• Log P: -0.6531204
• 摩尔折射率: 103.4745 cm^3
• 极化性: 38.245483 Å^3
• 极化表面积: 104.89 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: 1
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4