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

• ChemBase编号: 524237
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(nc(c1)C(C)C)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N(Cc1nccn1C)C
• InChI: InChI=1S/C14H21N5/c1-10(2)12-8-13(17-11(3)16-12)19(5)9-14-15-6-7-18(14)4/h6-8,10H,9H2,1-5H3
• InChIKey: JYPKQCSAESKLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0426397
• LogD (pH = 7.4): 2.654328
• Log P: 2.7417486
• 摩尔折射率: 77.6728 cm^3
• 极化性: 28.73331 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: 2.13
• LOG S: -2.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4