2-methyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(propan-2-yl)pyrimidine

• ChemBase编号: 579593
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)C(C)C)C)ccn2
• Canonical SMILES: Cc1nc(cc(n1)c1ccnc2c1ccn2C)C(C)C
• InChI: InChI=1S/C16H18N4/c1-10(2)14-9-15(19-11(3)18-14)12-5-7-17-16-13(12)6-8-20(16)4/h5-10H,1-4H3
• InChIKey: JJKWBFVOTBWWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• 别名: 4-(6-isopropyl-2-methyl-4-pyrimidinyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4546576
• LogD (pH = 7.4): 3.46
• Log P: 3.4600685
• 摩尔折射率: 79.6827 cm^3
• 极化性: 32.17418 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2