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

• ChemBase编号: 441682
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2nc(ccn2)N)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H24N6/c18-15-6-7-20-17(21-15)23-9-2-5-14(12-23)16-19-8-10-22(16)11-13-3-1-4-13/h6-8,10,13-14H,1-5,9,11-12H2,(H2,18,20,21)
• InChIKey: MZMBPZRFISCTRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29233223
• LogD (pH = 7.4): 2.1836557
• Log P: 2.4811232
• 摩尔折射率: 92.5882 cm^3
• 极化性: 34.02344 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: 2.81
• LOG S: -3.88
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4