2-(adamantan-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 672683
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(CC(=O)N(Cc3cnc(nc3)NC)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H28N4O/c1-20-18-21-10-16(11-22-18)12-23(2)17(24)9-19-6-13-3-14(7-19)5-15(4-13)8-19/h10-11,13-15H,3-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: SBVOOCNHANFVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9036868
• LogD (pH = 7.4): 1.9053261
• Log P: 1.905347
• 摩尔折射率: 95.9698 cm^3
• 极化性: 36.320793 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5