N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 584301
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c2[nH]ccc2ccc1NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNc1ccc3c(n1)[nH]cc3)CCNC2
• InChI: InChI=1S/C17H19N5/c1-11-15(14-5-6-18-8-13(14)9-20-11)10-21-16-3-2-12-4-7-19-17(12)22-16/h2-4,7,9,18H,5-6,8,10H2,1H3,(H2,19,21,22)
• InChIKey: DKQZAVZXDOAOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.505501
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1496465
• LogD (pH = 7.4): 0.008617702
• Log P: 1.5254413
• 摩尔折射率: 89.0523 cm^3
• 极化性: 33.661194 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 1.03
• LOG S: 0.09
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3