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

• ChemBase编号: 833250
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C17H22N6/c1-11(2)16-18-6-5-15(20-16)17-19-7-8-23(17)13(4)10-14-9-12(3)21-22-14/h5-9,11,13H,10H2,1-4H3,(H,21,22)
• InChIKey: LIKVAHORVGHILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 15.167496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8464901
• LogD (pH = 7.4): 2.8512955
• Log P: 2.8513567
• 摩尔折射率: 101.1824 cm^3
• 极化性: 34.604332 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.34
• LOG S: -3.46
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5