4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-6-ethylpyrimidine

• ChemBase编号: 852647
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(c3cc(ncn3)CC)CC2)CC1)C1CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N5O2/c1-2-17-13-18(22-14-21-17)23-9-11-25(12-10-23)20(27)16-5-7-24(8-6-16)19(26)15-3-4-15/h13-16H,2-12H2,1H3
• InChIKey: JZQVGPVADBJQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-6-ethylpyrimidine
• IUPAC传统名: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-6-ethylpyrimidine
• 别名: 4-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-1-piperazinyl)-6-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7005629
• LogD (pH = 7.4): 1.1414053
• Log P: 1.1514732
• 摩尔折射率: 104.4008 cm^3
• 极化性: 39.315865 Å^3
• 极化表面积: 69.64 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: 0.54
• LOG S: -2.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4