4-cyclopropyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 612408
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C(=O)(C1CN(C2CCN(c3cc(C4CC4)ncn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H33N5O/c28-22(26-9-1-2-10-26)18-4-3-11-27(15-18)19-7-12-25(13-8-19)21-14-20(17-5-6-17)23-16-24-21/h14,16-19H,1-13,15H2
• InChIKey: NJOAQNRETXTJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(6-cyclopropylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6992744
• LogD (pH = 7.4): -0.13979311
• Log P: 1.9654344
• 摩尔折射率: 112.2907 cm^3
• 极化性: 42.563793 Å^3
• 极化表面积: 52.57 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: 2.15
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4