3-(pyrazin-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 680128
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCc2nccnc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCc1nccnc1
• InChI: InChI=1S/C20H26N6O/c27-19(3-2-18-14-21-9-10-22-18)26-13-6-17(15-26)16-4-11-25(12-5-16)20-23-7-1-8-24-20/h1,7-10,14,16-17H,2-6,11-13,15H2
• InChIKey: VNVCLPMNMQQEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(4-{1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.52414435
• LogD (pH = 7.4): 0.52637255
• Log P: 0.52640104
• 摩尔折射率: 103.6405 cm^3
• 极化性: 39.336197 Å^3
• 极化表面积: 75.11 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: 0.05
• LOG S: -3.89
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5