N-(adamantan-1-yl)-4-[(pyridin-2-ylmethyl)amino]pyridine-2-carboxamide

• ChemBase编号: 783438
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C12(NC(=O)c3cc(NCc4ncccc4)ccn3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1nccc(c1)NCc1ccccn1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26N4O/c27-21(26-22-11-15-7-16(12-22)9-17(8-15)13-22)20-10-18(4-6-24-20)25-14-19-3-1-2-5-23-19/h1-6,10,15-17H,7-9,11-14H2,(H,24,25)(H,26,27)
• InChIKey: HXXCLRWZWQAHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-4-[(pyridin-2-ylmethyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-4-[(pyridin-2-ylmethyl)amino]pyridine-2-carboxamide
• 别名: N-1-adamantyl-4-[(2-pyridinylmethyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.808247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2855856
• LogD (pH = 7.4): 2.3670678
• Log P: 2.3681972
• 摩尔折射率: 105.2483 cm^3
• 极化性: 40.16674 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5