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

• ChemBase编号: 567416
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c2[nH]ccc2ccc1NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNc2ccc3c(n2)[nH]cc3)nc2c1CCCC2
• InChI: InChI=1S/C18H21N5/c1-12-14-4-2-3-5-15(14)22-17(21-12)9-11-19-16-7-6-13-8-10-20-18(13)23-16/h6-8,10H,2-5,9,11H2,1H3,(H2,19,20,23)
• InChIKey: LRQYTDZMYAITTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6504498
• LogD (pH = 7.4): 3.3294978
• Log P: 3.352084
• 摩尔折射率: 92.5844 cm^3
• 极化性: 34.770016 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.22
• LOG S: -4.19
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4