1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 589401
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: N1(C2CCN(Cc3cnc(nc3)N)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N)NCc1ccccn1
• InChI: InChI=1S/C22H31N7O/c23-22-26-13-17(14-27-22)16-28-9-6-20(7-10-28)29-11-4-18(5-12-29)21(30)25-15-19-3-1-2-8-24-19/h1-3,8,13-14,18,20H,4-7,9-12,15-16H2,(H,25,30)(H2,23,26,27)
• InChIKey: ZTIUINGWUHGKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2-amino-5-pyrimidinyl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.372665
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.215662
• LogD (pH = 7.4): -2.4894912
• Log P: -0.054084904
• 摩尔折射率: 118.3968 cm^3
• 极化性: 45.113823 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.14
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6