6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 839725
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H22N6/c17-14-8-15(20-11-19-14)21-6-1-2-13(10-21)16-18-5-7-22(16)9-12-3-4-12/h5,7-8,11-13H,1-4,6,9-10H2,(H2,17,19,20)
• InChIKey: DQORXIKGHBYALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51025295
• LogD (pH = 7.4): 1.6255964
• Log P: 1.9522262
• 摩尔折射率: 88.3547 cm^3
• 极化性: 32.17999 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 1.17
• LOG S: -2.38
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4