4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 501396
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(N2CCC(Cn3ncc(c3)C)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C15H21N5/c1-12-9-17-20(10-12)11-14-4-7-19(8-5-14)15-16-6-3-13(2)18-15/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3
• InChIKey: RGVPDYYSCZFVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1614046
• LogD (pH = 7.4): 2.1794648
• Log P: 2.1797001
• 摩尔折射率: 91.972 cm^3
• 极化性: 29.847792 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.48
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3