4-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 665335
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C)F
• InChI: InChI=1S/C21H24FN5O/c1-13(2)21-23-8-6-15(26-21)11-27-9-7-17-19(25-12-24-17)20(27)16-10-14(22)4-5-18(16)28-3/h4-6,8,10,12-13,20H,7,9,11H2,1-3H3,(H,24,25)
• InChIKey: ZZICGUNOPZCUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[4-(5-fluoro-2-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-isopropylpyrimidine
• 别名: 4-(5-fluoro-2-methoxyphenyl)-5-[(2-isopropylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2624671
• LogD (pH = 7.4): 3.0440614
• Log P: 3.0883174
• 摩尔折射率: 105.9488 cm^3
• 极化性: 40.24336 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.91
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5