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

• ChemBase编号: 517593
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc1)CCNC2)NCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNc1cc(c2ccc3c(c2)CNCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C22H21N5/c1-2-8-24-18(3-1)14-26-21-12-20(19-7-10-25-22(19)27-21)16-5-4-15-6-9-23-13-17(15)11-16/h1-5,7-8,10-12,23H,6,9,13-14H2,(H2,25,26,27)
• InChIKey: SPDRURQIZALDGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047114
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.69935006
• LogD (pH = 7.4): 1.1084678
• Log P: 3.1227684
• 摩尔折射率: 109.0748 cm^3
• 极化性: 42.92741 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -1.56
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4