N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase编号: 382889
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(C(Nc2nc(ncc2CCC)C)C2CC2)n(ccn1)C
• Canonical SMILES: CCCc1cnc(nc1NC(c1nccn1C)C1CC1)C
• InChI: InChI=1S/C16H23N5/c1-4-5-13-10-18-11(2)19-15(13)20-14(12-6-7-12)16-17-8-9-21(16)3/h8-10,12,14H,4-7H2,1-3H3,(H,18,19,20)
• InChIKey: DHDURZDQDAASAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.612095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7993814
• LogD (pH = 7.4): 2.942257
• Log P: 2.9780543
• 摩尔折射率: 85.5756 cm^3
• 极化性: 31.689678 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.5
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6