N-methyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 704560
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1nc2CCCc2c(n1)NC
• InChI: InChI=1S/C16H18N6/c1-17-13-8-11(9-6-7-19-15(9)21-13)16-20-12-5-3-4-10(12)14(18-2)22-16/h6-8H,3-5H2,1-2H3,(H2,17,19,21)(H,18,20,22)
• InChIKey: PBHZEGAGLLEPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-methyl-4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.629915
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.556943
• LogD (pH = 7.4): 2.8765535
• Log P: 2.8824403
• 摩尔折射率: 100.4876 cm^3
• 极化性: 33.064686 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.5
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3