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

• ChemBase编号: 719416
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NC1CCCC1
• Canonical SMILES: COc1nc(N)nc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N6O/c1-24-15-9-13(21-17(18)23-15)12-8-14(20-10-4-2-3-5-10)22-16-11(12)6-7-19-16/h6-10H,2-5H2,1H3,(H2,18,21,23)(H2,19,20,22)
• InChIKey: AHEUMOPDGLNHKY-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-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-(2-amino-6-methoxypyrimidin-4-yl)-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.80954
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.916275
• LogD (pH = 7.4): 3.0381455
• Log P: 3.0399466
• 摩尔折射率: 94.7123 cm^3
• 极化性: 36.418476 Å^3
• 极化表面积: 101.74 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: 3.08
• LOG S: -4.2
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4