2-(4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 659097
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(n(cnc1)CC)CN1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CCn1cncc1CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N6/c1-2-24-15-20-12-18(24)14-23-9-4-17(13-23)16-5-10-25(11-6-16)19-21-7-3-8-22-19/h3,7-8,12,15-17H,2,4-6,9-11,13-14H2,1H3
• InChIKey: USJGMCAYXMDPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.462613
• LogD (pH = 7.4): 0.11176916
• Log P: 1.6885153
• 摩尔折射率: 101.8742 cm^3
• 极化性: 38.17042 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4