4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 453884
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C17H25N5/c1-13(2)16-10-17(20-14(3)19-16)22-7-4-15(5-8-22)11-21-9-6-18-12-21/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3
• InChIKey: XPMSDHSDJRRSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-6-isopropyl-2-methylpyrimidine
• 别名: 4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.252032
• LogD (pH = 7.4): 2.9248972
• Log P: 3.0759664
• 摩尔折射率: 90.0722 cm^3
• 极化性: 33.531837 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4