1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

• ChemBase编号: 678816
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC(CC1)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C19H28N6/c1-14-12-17(15-4-3-5-15)23-19(22-14)25-10-6-16(7-11-25)24(2)13-18-20-8-9-21-18/h8-9,12,15-16H,3-7,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: PAYUYHGLEMHYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.618504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0069765723
• LogD (pH = 7.4): 1.6051375
• Log P: 2.0296462
• 摩尔折射率: 100.6256 cm^3
• 极化性: 38.095207 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.07
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5