4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 752544
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(nccc1CN1CC(Cn2cncc2)CCC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C17H25N5/c1-14(2)17-19-6-5-16(20-17)12-21-8-3-4-15(10-21)11-22-9-7-18-13-22/h5-7,9,13-15H,3-4,8,10-12H2,1-2H3
• InChIKey: YJSFGBBZBDKMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-isopropylpyrimidine
• 别名: 4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1696228
• LogD (pH = 7.4): 1.7550377
• Log P: 2.1828682
• 摩尔折射率: 88.6603 cm^3
• 极化性: 34.000816 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5