1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 314841
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)ncc(c1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncc(c(n1)N)C)NCc1cccnc1
• InChI: InChI=1S/C22H31N7O/c1-16-12-26-22(27-20(16)23)28-10-6-19(7-11-28)29-9-3-5-18(15-29)21(30)25-14-17-4-2-8-24-13-17/h2,4,8,12-13,18-19H,3,5-7,9-11,14-15H2,1H3,(H,25,30)(H2,23,26,27)
• InChIKey: NFZFFGGYQIAQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-amino-5-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.181075
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1923015
• LogD (pH = 7.4): -0.8267708
• Log P: 1.2948767
• 摩尔折射率: 120.0056 cm^3
• 极化性: 44.650875 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.41
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5