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

• ChemBase编号: 324435
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: N1(C2CCN(Cc3cnc(nc3)N)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N)NCC1CCCO1
• InChI: InChI=1S/C21H34N6O2/c22-21-24-12-16(13-25-21)15-26-7-5-18(6-8-26)27-9-3-17(4-10-27)20(28)23-14-19-2-1-11-29-19/h12-13,17-19H,1-11,14-15H2,(H,23,28)(H2,22,24,25)
• InChIKey: QIAGGEJQJCCYBL-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-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2-amino-5-pyrimidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.744943
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3673635
• LogD (pH = 7.4): -2.6589441
• Log P: -0.22376846
• 摩尔折射率: 114.718 cm^3
• 极化性: 43.759136 Å^3
• 极化表面积: 96.61 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: -0.88
• LOG S: -1.75
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6