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

• ChemBase编号: 765376
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(c2c(n1)CCC2)NC)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: CNc1nc(nc2c1CCC2)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H25N7/c1-21-18-14-3-2-4-16(14)25-20(27-18)15-11-17(24-12-5-8-22-9-6-12)26-19-13(15)7-10-23-19/h7,10-12,22H,2-6,8-9H2,1H3,(H,21,25,27)(H2,23,24,26)
• InChIKey: NGLAOGUJJIQJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC传统名: N-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• 别名: N-methyl-2-[6-(piperidin-4-ylamino)-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: 14.631169
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1497421
• LogD (pH = 7.4): -0.012785648
• Log P: 2.5086477
• 摩尔折射率: 120.644 cm^3
• 极化性: 41.232487 Å^3
• 极化表面积: 90.55 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: 4
• Log P: 2.5
• LOG S: -2.98
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4