3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol

• ChemBase编号: 821569
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(Nc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C18H27N3O/c1-11-4-12(2)20-16(19-11)21-13(3)17-6-14-5-15(7-17)9-18(22,8-14)10-17/h4,13-15,22H,5-10H2,1-3H3,(H,19,20,21)
• InChIKey: FMCJEZBUNQADHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol
• IUPAC传统名: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol
• 别名: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.665534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8307645
• LogD (pH = 7.4): 1.9888464
• Log P: 1.9912974
• 摩尔折射率: 88.3305 cm^3
• 极化性: 33.7363 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.96
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3