5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 658053
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1)CC1CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-21-20-23-12-17(13-24-20)19(27)25-9-6-16(7-10-25)18-22-8-11-26(18)14-15-4-3-5-15/h8,11-13,15-16H,2-7,9-10,14H2,1H3,(H,21,23,24)
• InChIKey: YFVOBRLVHJGDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• 别名: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3221245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89877945
• LogD (pH = 7.4): 1.5487002
• Log P: 1.5792189
• 摩尔折射率: 107.1139 cm^3
• 极化性: 39.493793 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6