N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 453802
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C12(C(=O)N(C(c3ncncc3)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C(c1ccncn1)C
• InChI: InChI=1S/C20H29N3O/c1-14(16-5-6-21-13-22-16)23(4)17(24)20-9-15-7-18(2,11-20)10-19(3,8-15)12-20/h5-6,13-15H,7-12H2,1-4H3
• InChIKey: DRRQXYSOQVJHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]adamantane-1-carboxamide
• 别名: N,3,5-trimethyl-N-(1-pyrimidin-4-ylethyl)adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0713887
• LogD (pH = 7.4): 3.071478
• Log P: 3.0714788
• 摩尔折射率: 94.2027 cm^3
• 极化性: 37.021797 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3