4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 831987
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1n(c(cc1C)C)CCCn1c(c2nc(ncc2)C(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H24N6/c1-13(2)17-19-7-6-16(21-17)18-20-8-11-23(18)9-5-10-24-15(4)12-14(3)22-24/h6-8,11-13H,5,9-10H2,1-4H3
• InChIKey: KLICZACUSJPEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{1-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-2-yl}-2-isopropylpyrimidine
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8212724
• LogD (pH = 7.4): 2.8261707
• Log P: 2.8262334
• 摩尔折射率: 116.7282 cm^3
• 极化性: 36.366936 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6