4-cyclobutyl-N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 377861
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1nccn1C)C
• InChI: InChI=1S/C15H21N5/c1-11-9-13(12-5-4-6-12)18-15(17-11)20(3)10-14-16-7-8-19(14)2/h7-9,12H,4-6,10H2,1-3H3
• InChIKey: VXIBAQBZUGTUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6245301
• LogD (pH = 7.4): 2.208125
• Log P: 2.2265162
• 摩尔折射率: 80.0712 cm^3
• 极化性: 29.849619 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4