3-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 383164
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1c(N2CCN(C(=O)C3CN(C(=O)N)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H25N7O2/c1-11-9-13(20-15(17)19-11)21-5-7-22(8-6-21)14(24)12-3-2-4-23(10-12)16(18)25/h9,12H,2-8,10H2,1H3,(H2,18,25)(H2,17,19,20)
• InChIKey: YKUMRJKKPRHBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.71209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4946525
• LogD (pH = 7.4): -1.3472161
• Log P: -0.6566369
• 摩尔折射率: 95.5438 cm^3
• 极化性: 35.00933 Å^3
• 极化表面积: 121.68 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: 2
• Log P: -1.44
• LOG S: -1.81
• 极化表面积: 121.68 Å^2
• 可自由旋转的化学键: 2