2-(propan-2-yl)-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 722500
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1c1cscc1)nc[nH]2)C
• InChI: InChI=1S/C18H21N5S/c1-12(2)18-19-6-3-14(22-18)9-23-7-4-15-16(21-11-20-15)17(23)13-5-8-24-10-13/h3,5-6,8,10-12,17H,4,7,9H2,1-2H3,(H,20,21)
• InChIKey: HYBGICZUGBHEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 5-[(2-isopropylpyrimidin-4-yl)methyl]-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.030737
• LogD (pH = 7.4): 2.8292413
• Log P: 2.8749316
• 摩尔折射率: 96.375 cm^3
• 极化性: 36.71361 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4