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

• ChemBase编号: 418050
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(Cc3cnc(nc3)N)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C19H32N6O/c1-14(2)23-18(26)16-3-9-25(10-4-16)17-5-7-24(8-6-17)13-15-11-21-19(20)22-12-15/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,23,26)(H2,20,21,22)
• InChIKey: YUZVUAQIXZAINL-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(2-amino-5-pyrimidinyl)methyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.894086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0125694
• LogD (pH = 7.4): -2.30415
• Log P: 0.1310255
• 摩尔折射率: 105.6307 cm^3
• 极化性: 40.10356 Å^3
• 极化表面积: 87.38 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: -1.06
• LOG S: -1.55
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4