N4,N4-diethyl-6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 561122
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1c(cc(c2c3c(nc(c2)NC)[nH]cc3)nc1N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)nc(c1)c1cc(NC)nc2c1cc[nH]2)CC
• InChI: InChI=1S/C16H21N7/c1-4-23(5-2)14-9-12(20-16(17)22-14)11-8-13(18-3)21-15-10(11)6-7-19-15/h6-9H,4-5H2,1-3H3,(H2,17,20,22)(H2,18,19,21)
• InChIKey: MNLDDXSIPFCTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.832266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5464114
• LogD (pH = 7.4): 2.6058252
• Log P: 2.6645758
• 摩尔折射率: 95.7617 cm^3
• 极化性: 35.76995 Å^3
• 极化表面积: 95.75 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: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.94
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5