6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine

• ChemBase编号: 830254
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c12nc(cc(c3nc(nc(c3)N)N)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: Nc1nc(N)nc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H20N8/c17-13-8-12(22-16(18)23-13)11-7-14(21-9-1-4-19-5-2-9)24-15-10(11)3-6-20-15/h3,6-9,19H,1-2,4-5H2,(H2,20,21,24)(H4,17,18,22,23)
• InChIKey: WSNYUPODBCIVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.832935
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.8513486
• LogD (pH = 7.4): -1.9325951
• Log P: 0.6577483
• 摩尔折射率: 96.6927 cm^3
• 极化性: 36.56104 Å^3
• 极化表面积: 130.56 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: 4
• 质子供体: 5
• Log P: 0.21
• LOG S: -2.05
• 极化表面积: 130.56 Å^2
• 可自由旋转的化学键: 3