5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 532276
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-21-20-23-11-17(12-24-20)19(27)26-9-4-7-16(14-26)18-22-8-10-25(18)13-15-5-3-6-15/h8,10-12,15-16H,2-7,9,13-14H2,1H3,(H,21,23,24)
• InChIKey: MIDZIIUAKRACKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• 别名: 5-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0684019
• LogD (pH = 7.4): 1.7063419
• Log P: 1.7351264
• 摩尔折射率: 106.9599 cm^3
• 极化性: 39.493702 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: 0.62
• LOG S: -2.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6