2-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine

• ChemBase编号: 769023
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(N2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N5O2/c1-14-13-15(2)22-20(21-14)25-11-9-24(10-12-25)19(27)17-5-7-23(8-6-17)18(26)16-3-4-16/h13,16-17H,3-12H2,1-2H3
• InChIKey: ANCAJSSNDUSCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• IUPAC传统名: 2-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• 别名: 2-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-1-piperazinyl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55516094
• LogD (pH = 7.4): 0.6650336
• Log P: 0.666636
• 摩尔折射率: 103.9979 cm^3
• 极化性: 39.244514 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3