4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 605946
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N5O2/c1-14-15(2)21-13-22-18(14)23-9-11-25(12-10-23)20(27)17-5-7-24(8-6-17)19(26)16-3-4-16/h13,16-17H,3-12H2,1-2H3
• InChIKey: QDJANYVYXIXQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• 别名: 4-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-1-piperazinyl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50349295
• LogD (pH = 7.4): 0.9539259
• Log P: 0.9643587
• 摩尔折射率: 104.8151 cm^3
• 极化性: 39.242043 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: 0.47
• LOG S: -2.31
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3