4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 319183
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(cc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C20H25N7O/c21-20-24-16(12-18(26-20)27-7-9-28-10-8-27)15-11-17(23-13-3-1-2-4-13)25-19-14(15)5-6-22-19/h5-6,11-13H,1-4,7-10H2,(H2,21,24,26)(H2,22,23,25)
• InChIKey: YUKARLTYXHEVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.830317
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.0174978
• LogD (pH = 7.4): 3.0341995
• Log P: 3.0871613
• 摩尔折射率: 111.7522 cm^3
• 极化性: 42.358536 Å^3
• 极化表面积: 104.98 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: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4