4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 709125
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12nc(cc(c3nc(nc(c3)C(C)C)C)c1cc[nH]2)NCc1ccncc1
• Canonical SMILES: Cc1nc(cc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C(C)C
• InChI: InChI=1S/C21H22N6/c1-13(2)18-11-19(26-14(3)25-18)17-10-20(27-21-16(17)6-9-23-21)24-12-15-4-7-22-8-5-15/h4-11,13H,12H2,1-3H3,(H2,23,24,27)
• InChIKey: IAISAEVGOFXYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.838023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.659654
• LogD (pH = 7.4): 3.896014
• Log P: 3.899543
• 摩尔折射率: 107.749 cm^3
• 极化性: 42.065548 Å^3
• 极化表面积: 79.38 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: 2.47
• LOG S: -2.62
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5