N-propyl-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 660474
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12C(N(Cc3cnc(nc3)NCCC)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C18H22N6S/c1-2-5-19-18-20-8-13(9-21-18)10-24-6-3-15-16(23-12-22-15)17(24)14-4-7-25-11-14/h4,7-9,11-12,17H,2-3,5-6,10H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: NSVIIVFPRLVSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.938103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3119577
• LogD (pH = 7.4): 2.1071684
• Log P: 2.1575613
• 摩尔折射率: 102.4838 cm^3
• 极化性: 37.93407 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.18
• LOG S: -2.79
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6