2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 445459
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(C(=O)N3CCCC3)cnc2)CCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCCC(C1)c1nccn1C(C)C)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(2)26-11-7-22-19(26)16-6-5-10-25(14-16)18-13-21-12-17(23-18)20(27)24-8-3-4-9-24/h7,11-13,15-16H,3-6,8-10,14H2,1-2H3
• InChIKey: KBOCKHIYOHZNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-6-(1-pyrrolidinylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8352682
• LogD (pH = 7.4): 1.6502339
• Log P: 1.757306
• 摩尔折射率: 105.6289 cm^3
• 极化性: 39.419243 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4