2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 529104
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2c(N3CCCC3)nccn2)CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C21H30N6/c1-2-12-25(11-1)20-21(23-9-8-22-20)26-13-4-7-18(16-26)19-24-10-14-27(19)15-17-5-3-6-17/h8-10,14,17-18H,1-7,11-13,15-16H2
• InChIKey: QGBVJSADSVLSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-(1-pyrrolidinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2993786
• LogD (pH = 7.4): 3.1161761
• Log P: 3.2277277
• 摩尔折射率: 109.2468 cm^3
• 极化性: 40.659405 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5