4-(propan-2-yl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 633648
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)C(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C22H35N5O/c1-17(2)20-14-21(24-16-23-20)25-12-7-19(8-13-25)27-11-5-6-18(15-27)22(28)26-9-3-4-10-26/h14,16-19H,3-13,15H2,1-2H3
• InChIKey: BBXZBDCRIJZVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-isopropyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(6-isopropylpyrimidin-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): -1.2741349
• LogD (pH = 7.4): 0.32207462
• Log P: 2.4291604
• 摩尔折射率: 114.0929 cm^3
• 极化性: 43.291653 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: 2.43
• LOG S: -4.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4