N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 592566
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc1)CCNC2)NC1CCCC1
• Canonical SMILES: C1CCC(C1)Nc1cc(c2ccc3c(c2)CNCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H24N4/c1-2-4-17(3-1)24-20-12-19(18-8-10-23-21(18)25-20)15-6-5-14-7-9-22-13-16(14)11-15/h5-6,8,10-12,17,22H,1-4,7,9,13H2,(H2,23,24,25)
• InChIKey: ARNAITNQTRRMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047867
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.051381856
• LogD (pH = 7.4): 1.8735514
• Log P: 3.8891976
• 摩尔折射率: 103.5545 cm^3
• 极化性: 40.877884 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.89
• LOG S: -3.94
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3