4-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 774626
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c12c(c(cc(n1)NCC(N1CCOCC1)c1ncccc1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCC(c2ccccn2)N2CCOCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20ClN5O/c19-14-11-17(23-18-13(14)4-6-21-18)22-12-16(15-3-1-2-5-20-15)24-7-9-25-10-8-24/h1-6,11,16H,7-10,12H2,(H2,21,22,23)
• InChIKey: NSRPRBLKQXAURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.417055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1696866
• LogD (pH = 7.4): 2.4876022
• Log P: 2.4934506
• 摩尔折射率: 99.0247 cm^3
• 极化性: 38.223328 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.14
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5