2-{4-[1-(1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 594958
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(C(=O)c2[nH]cnc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H22N6O/c24-16(15-10-18-12-21-15)23-9-4-14(11-23)13-2-7-22(8-3-13)17-19-5-1-6-20-17/h1,5-6,10,12-14H,2-4,7-9,11H2,(H,18,21)
• InChIKey: KZRGSAHZTNQKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31850305
• LogD (pH = 7.4): 0.45866027
• Log P: 0.46462697
• 摩尔折射率: 92.558 cm^3
• 极化性: 34.067677 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.7
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3